Nanoparticles anchored on the perovskite surface have gained considerable attention for their wide-ranging applications in heterogeneous catalysis and energy conversion due to their robust and integrated structural co...Nanoparticles anchored on the perovskite surface have gained considerable attention for their wide-ranging applications in heterogeneous catalysis and energy conversion due to their robust and integrated structural configuration.Herein,we employ controlled Co doping to effectively enhance the nanoparticle exsolution process in layered perovskite ferrites materials.CoFe alloy nanoparticles with ultra-high-density are exsolved on the(PrBa)_(0.95)(Fe_(0.8)Co_(0.1)Nb_(0.1))2O_(5+δ)(PBFCN_(0.1))surface under reducing atmosphere,providing significant amounts of reaction sites and good durability for hydrocarbon catalysis.Under a reducing atmosphere,cobalt facilitates the reduction of iron cations within PBFCN_(0.1),leading to the formation of CoFe alloy nanoparticles.This formation is accompanied by a cation exchange process,wherein,with the increase in temperature,partial cobalt ions are substituted by iron.Meanwhile,Co doping significantly enhance the electrical conductivity due to the stronger covalency of the Cosingle bondO bond compared with Fesingle bondO bond.A single cell with the configuration of PBFCN_(0.1)-Sm_(0.2)Ce_(0.8)O_(1.9)(SDC)|SDC|Ba_(0.5)Sr_(0.5)Co_(0.8)Fe_(0.2)O_(3−δ)(BSCF)-SDC achieves an extremely low polarization resistance of 0.0163Ωcm^(2)and a high peak power density of 740 mW cm^(−2)at 800℃.The cell also shows stable operation for 120 h in H_(2)with a constant current density of 285 mA cm^(−2).Furthermore,employing wet C_(2)H_(6)as fuel,the cell demonstrates remarkable performance,achieving peak power densities of 455 mW cm^(−2)at 800℃and 320 mW cm^(−2)at 750℃,marking improvements of 36%and 70%over the cell with(PrBa)_(0.95)(Fe_(0.9)Nb_(0.1))_(2)O_(5+δ)(PBFN)-SDC at these respective temperatures.This discovery emphasizes how temperature influences alloy nanoparticles exsolution within doped layered perovskite ferrites materials,paving the way for the development of high-performance ceramic fuel cell anodes.展开更多
Membrane technology has been used for H_2 purification. In this paper, the systematic density functional simulations are conducted to study the separation of H_2 from the impurity gases(H_2, N_2, H_2 O, CO, Cl_2, and ...Membrane technology has been used for H_2 purification. In this paper, the systematic density functional simulations are conducted to study the separation of H_2 from the impurity gases(H_2, N_2, H_2 O, CO, Cl_2, and CH_4) by the bilayer porous graphitic carbon nitride(g-C_3 N_4) membrane. Theoretically, the bilayer g-C3 N4 membrane with a diameter of about3.25 A? should be a perfect candidate for H_2 purification from these mixed gases, which is verified by the high selectivity(S) for H_2 over other kinds of gases(3.43 × 1028 for H_2/N2; 1.40 × 1028 for H_262/H_2 O; 1.60 × 10 for H_2/CO; 4.30 × 10^(14) for H_2/Cl_2; 2.50 × 10^(55) for H_2/CH_4), and the permeance(P) of H_2(13 mol/m^2·s·Pa) across the bilayer g-C_3 N_4 membrane at 300 K, which should be of great potential in energy and environmental research. Our studies highlight a new approach towards the final goal of high P and high S molecular-sieving membranes used in simple structural engineering.展开更多
Objective： To observe the effects of the components of Zhilong Huoxue Tongyu Capsule （ZLHXTY） on the expression of NF-κB-P65 and ICAM-1 in blood vessels of rats, and to explore the effect and mechanism ...Objective： To observe the effects of the components of Zhilong Huoxue Tongyu Capsule （ZLHXTY） on the expression of NF-κB-P65 and ICAM-1 in blood vessels of rats, and to explore the effect and mechanism of ZLHXTY and its ingredients on vascular remodeling in hypertension. Methods： A rat model of renal hypertension was established by narrowing the left renal artery in the operation group. The corresponding drugs were given once a day respectively. The Normal group, Sham-operation group and Model group were administered with the same volume of normal saline. After 4 weeks of gavage, the thoracic aorta of rat was taken, followed by fixation, embedding, sectioning and HE staining, and NF-κB -p65 was detected by immunohistochemistry. Results： 1. The effect of drugs on the expression of NF-κB in thoracic aorta of hypertensive rats （immunohistochemistry）： A small amount of NF-κB protein was expressed in the Normal group and the Sham-operate group. The NF-κB expression in the Model group was significantly increased, and the electron microscope image showed that the brown-yellow granule was distributed in the vascular smooth muscle of the membrane. After treatment, the expression of NF-κB in the Captopril group and the Whole prescription group was significantly reduced compared with the Model group, while the protein expression in other groups was decreased compared with the Model group. The protein expression of captopril group was decreased compared with that of the Whole prescription group. Compared with Promoting blood circulation for removing blood stasis group, the expression of NF-κB in Benefiting qi group was significantly decreased and was similar to that in Warming meridian group. Conclusion： The vascular remodeling mechanism of ZLHXTY on renal hypertension rats may be related to its effects on lowering blood pressure, antioxidant stress and anti-inflammation. After the compatibility of formula produced a significant synergistic effect, and its compatibility after embodies multiple targets for treatment of advantages of traditional Chinese medicine.展开更多
Density functional theory(DFT)was performed to systematically study the adsorption and dissociation of N_(2)on Ir(100)and Ir(110)surfaces.By analyzing the properties,including adsorption energies,reaction barriers,and...Density functional theory(DFT)was performed to systematically study the adsorption and dissociation of N_(2)on Ir(100)and Ir(110)surfaces.By analyzing the properties,including adsorption energies,reaction barriers,and optimal adsorption sites,the hollow(H)sites were finally identified as favorable dissociation sites for N_(2).The dissociation barriers of N_(2)are 0.87eV on Ir(100)and 1.12eV on Ir(110),which can be overcome at around 348 and 448 K,respectively.Therefore,Ir(100)is screened as a promising catalyst for N_(2)dissociation compared to Ir(110).This can be attributed to the significantly higher adsorption energy of N_(2)on the H site of Ir(100)(−0.48 eV)compared to that on Ir(110)(−0.22 eV),leading to different dissociation mechanisms on Ir(100)and Ir(110).Ir(100)can dissociate N_(2)directly on H site and Ir(110)should firstly capture N_(2)via bridge site and further transfer the adsorbed N_(2)to the H site,which will dramatically deteriorate the reactivity of N_(2)dissociation.In addition,the following protonation processes of dissociated∗N atoms are all exothermal at 348 K on Ir(100),indicating that the ammonia synthesis can occur spontaneously as the temperature higher than 348 K.These results have provided a reasonable materials design scheme for subsequent ammonia synthesis.展开更多
Electrocatalytic reduction of NO(NORR) is an effective method for NH_(3) synthesis, due to low bonding energy of N–O bond. In this work, we have investigated many CrS_(2)based catalysts, including pristine CrS_(2),Cr...Electrocatalytic reduction of NO(NORR) is an effective method for NH_(3) synthesis, due to low bonding energy of N–O bond. In this work, we have investigated many CrS_(2)based catalysts, including pristine CrS_(2),CrS_(2)with one S vacancy(v-CrS_(2)), and Ti doped CrS_(2)(Ti@CrS_(2)). The results have shown that the pristine CrS_(2)exhibits inert character for NO activation. However, v-CrS_(2)and Ti@CrS_(2)can exhibit enhanced interaction with NO, due to increased charge transfer between NO and substrates(0.52–0.75 e) and enhanced adsorption energies of NO on the catalysts(-0.96~-1.64 e V), compared to the situation of CrS_(2)(0.065 e/-0.30 e V). From the free energy profiles of NO electro-reduction to NH3, we can see that the v-CrS_(2)and Ti@CrS_(2)all exhibit ultralow limiting potentials of-0.03~-0.47 V, following both*NOH and*NHO mechanisms. Therefore, introducing vacancy and doping are all promising modification strategies for NORR catalysts. The results have provided a new idea for the search of catalysts for efficient electrocatalytic reduction of NO.展开更多
Synthesis of ammonia gas through environmental protection and low-cost electrocatalysis is one of the ways to solve the current human energy problems.Herein,through the study of density functional theory(DFT),a series...Synthesis of ammonia gas through environmental protection and low-cost electrocatalysis is one of the ways to solve the current human energy problems.Herein,through the study of density functional theory(DFT),a series of transition metal single atoms are embedded in the defect-containing h-BN to construct a TM@B_(2) N_(2)(TM=Ti-Zn,Nb-Ag) two-dimensional nanostructure.The activation effect of these single-atom catalysts on NO molecules and the electrochemical performance of catalyzing NO reduction reaction(NORR)were explored.All reaction pathways are studied in detail,and competition between hydrogen proton and ammonia(NH3) oxidation with NORRs is also explored.Among the16 transition metal atoms we studied,the intercalation of Pb atom into h-BN has the best catalytic activity.The reaction rate-limiting potential of NORR is only 0.55 eV,and the surface HER reaction and ammonia oxidation can be effectively inhibited.It is hoped that our research can further promote the application of h-BN in the field of catalysis and provide some guidance for experimental workers in the field of ammonia synthesis.展开更多
AIM： To elucidate the role of neuropilin-1 （Nrp-1） and semaphorin 3A （Sema3A） in sinusoidal remodeling dur- ing liver regeneration in rats. METHODS： Male Wistar/ST rats at 7 wk of age, weigh- ing about 200 g, we...AIM： To elucidate the role of neuropilin-1 （Nrp-1） and semaphorin 3A （Sema3A） in sinusoidal remodeling dur- ing liver regeneration in rats. METHODS： Male Wistar/ST rats at 7 wk of age, weigh- ing about 200 g, were used for all animal experiments. In vivo, at 24, 48, 72, 96, 144 and 192 h after two- thirds partial hepatectomy （PHx）, the remnant livers were removed. Liver tissues were immunohistochemi- cally stained for Nrp-1, Sema3A and SE-1, a liver sinu- soidal endothelial cell （SEC） marker. Total RNA of the liver tissue was extracted and reversely transcribed into cDNA. The mRNA expression of Sema3A was ana- lyzed by quantitative real-time polymerase chain reac- tion and normalized to that of ribosomal protein $18. In vitro, SECs were isolated from rat liver and cultured in endothelial growth medium containing 20 ng/mL vascular endothelial cell growth factor. Migration of SECs in primary culture was assessed by cell transwell assay with or without recombinant Sema3A. Apoptotic cells were determined by a terminal deoxynucleotidyl transferase-mediated deoxyuridine triphosphate nick end labeling method. RESULTS： In vitro, immunohistochemistry study re- vealed that Sema3A and Nrp-1 were constitutively ex- pressed in hepatocytes and SECs, respectively, in normal rat liver tissues. Nrp-1 expression in SECs was quantified by the percentage of immunostained area with anti- Nrp-1 antibody in relation to the area stained with SE-1. Between 24 h and 96 h following resection of liver, Nrp-1 expression in SECs was transiently increased. Compared with the baseline （5.2% ± 0.1%）, Nrp-1 expression in SECs significantly increased at 24 h （17.3% ± 0.7%, P 〈 0.05）, 48 h （39.1% ± 0.6%, P 〈 0.01）, 72 h （46.9% ± 4.5%, P 〈 0.01） and 96 h （29.9% ±3.8%, P 〈 0.01） after PHx, then returned to the basal level at termination of liver regeneration. Interestingly, the expression of Sema3A was inversely associated with that of Nrp-1 in liver after PHx. Sema3A mRNA expres- sion was significantly reduced by about 75% over the period 24-144 h after PHx （P 〈 0.05）, and returned to basal levels at 192 h after PHx. In vitro, SECs isolated from rats after PHx （PHx-SECs） were observed to mi- grate to the lower chamber of the cell transwell system after incubation for 24 h, but not cells from normal rats （CONT-SECs）, indicating that mobility of PHx-SECs increases as compared with that of CONT-SECs. More- over, recombinant Sema3A significantly attenuated mi- gration in PHx-SECs in primary culture （vehicle-treated 100% ± 7.9% vs Sema3A-treated 42.6% ± 5.4%, P 〈 0.01）, but not in CONT-SECs. Compared with CONT- SECs, the apoptotic rate of PHx-SECs decreased by 78.3% （P 〈 0.05）. There was no difference in apopto- sis between CONT-SECs that were treated with vehicle and Sema3A. However, in PHx-SECs, apoptosis was induced by the presence of 5 nmol Sema3A for 24 h （vehicle-treated 21.7%±7.6% vs Sema3A-treated 104.3% ± 8.9%, P 〈 0.05）. In addition, immunohisto- chemistry confirmed the increased expression of Nrp-1 in PHx-SECs, while it was noted to a lesser extent in CONT-SECs. CONCLUSION： The interplay of Nrp-1 and Sema3A shown in our results may lead to a better understand- ing of interaction between sinusoidal remodeling and SECs during liver regeneration.展开更多
Since its inception, endoscopy has aimed to establish an immediate diagnosis that is virtually consistent with a histologic diagnosis. In the past decade, confocal laser scanning microscopy has been brought into endos...Since its inception, endoscopy has aimed to establish an immediate diagnosis that is virtually consistent with a histologic diagnosis. In the past decade, confocal laser scanning microscopy has been brought into endoscopy, thus enabling in vivo microscopic tissue visualization with a magnification and resolution comparable to that obtained with the ex vivo microscopy of histological specimens. The major challenge in the development of instrumentation lies in the miniaturization of a fiber-optic probe for microscopic imaging with micron-scale resolution. Here, we present the design and construction of a confocal endoscope based on a fiber bundle with 1.4-μm lateral resolution and 8-frames per second(fps) imaging speed. The fiber-optic probe has a diameter of 2.6 mm that is compatible with the biopsy channel of a conventional endoscope. The prototype of a confocal endoscope has been used to observe epithelial cells of the gastrointestinal tracts of mice and will be further demonstrated in clinical trials. In addition, the confocal endoscope can be used for translational studies of epithelial function in order to monitor how molecules work and how cells interact in their natural environment.展开更多
In order to reduce the greenhouse effect caused by the rapid increase of CO_(2)concentration in the atmosphere,it is necessary to develop more efficient,controllable,and highly sensitive adsorbing materials.In this st...In order to reduce the greenhouse effect caused by the rapid increase of CO_(2)concentration in the atmosphere,it is necessary to develop more efficient,controllable,and highly sensitive adsorbing materials.In this study,the adsorption behavior of CO_(2)on BC_(3)nanosheets under an external electric field was explored based on density functional theory(DFT).It was found that CO_(2)experienced a transition from physisorption to chemisorption in the electric field range of 0.0060-0.0065 a.u..In addition,the adsorption/desorption of CO_(2)is reversible and can be precisely controlled by switching on/off at the electric field of 0.0065 a.u..The selective adsorption of CO_(2)/H_(2)/CH_(4)by BC_(3)can also be used to realize gas separation and purification under different electric fields.This study highlighted the potential application of BC_(3)nanosheets as a high-performance,controllable material for CO_(2)capture,regeneration,and separation in an electric field.展开更多
Background Patients with anxious major depressive disorder(MDD)are more likely to have poorer outcomes than those with non-anxious MDD.However,the effect of esketamine on adolescents with anxious versus non-anxious MD...Background Patients with anxious major depressive disorder(MDD)are more likely to have poorer outcomes than those with non-anxious MDD.However,the effect of esketamine on adolescents with anxious versus non-anxious MDD has remained unknown.Aims We compared the efficacy of esketamine in adolescents with MDD and suicidal ideation,both anxious and non-anxious.Methods Fifty-four adolescents with anxious(n=33)and non-anxious(n=21)MDD received three infusions of esketamine 0.25mg/kg or active-placebo(midazolam 0.045 mg/kg)over 5 days,with routine inpatient care and treatment.Suicidal ideation and depressive symptoms were assessed using the Columbia Suicide Severity Rating Scale and the Montgomery-Asberg Depression Rating Scale.Multiple-sample proportional tests were used to compare the differences between groups on treatment outcomes 24 hours after the final infusion(day 6,primacy efficacy endpoint)and throughout the 4-week post-treatment(days 12,19 and 33).Results In subjects who received esketamine,a greater number of patients in the non-anxious group than the anxious group achieved antisuicidal remission on day 6(72.7%vs 18.8%,p=0.015)and day 12(90.9%vs 43.8%,p=0.013),and the non-anxious group had a higher antidepressant remission rate compared with the anxious group on day 33(72.7%vs 26.7%,p=0.045).No significant differences in treatment outcomes were observed between the anxious and non-anxious groups at other time points.Conclusions Three infusions of esketamine as an adjunct to routine inpatient care and treatment had a greater immediate post-treatment antisuicidal effect in adolescents with non-anxious MDD than in those with anxious MDD;however,this benefit was temporary and was not maintained over time.展开更多
To reduce the greenhouse effect caused by the surgery of nitrogen-oxides concentration in the atmosphere and develop a future energy carrier of renewables,it is very critical to develop more efficient,controllable,and...To reduce the greenhouse effect caused by the surgery of nitrogen-oxides concentration in the atmosphere and develop a future energy carrier of renewables,it is very critical to develop more efficient,controllable,and highly sensitive catalytic materials.In our work,we proposed that nitric oxide(NO),as a supplement to N_(2) for the synthesis of ammonia,which is equipped with a lower barrier.And the study highlighted the potential of CeO_(2)(111)nanosheets with La doping and oxygen vacancy(OV)as a high-performance,controllable material for NO capture at the site of Vo site,and separation the process of hydrogenation.We also reported that the E_(ads) of-1.12 eV with horizontal adsorption and the Bader charge of N increasing of 0.53|e|and O increasing of 0.17|e|at the most active site of reduction-OV predicted.It is worth noting thatΔG of NORR(NO reduction reaction)shows good performance(thermodynamically spontaneous reaction)to synthesize ammonia and water at room temperature in the theoretical calculation.展开更多
In this paper,a novel BC_(3)N_(2)monolayer has been found with a graphene-like structure using the developed particle swarm optimization algorithm in combination with ab initio calculations.The predicted structure mee...In this paper,a novel BC_(3)N_(2)monolayer has been found with a graphene-like structure using the developed particle swarm optimization algorithm in combination with ab initio calculations.The predicted structure meets the thermodynamical,dynamical,and mechanical stability requirements.Interestingly,the BC_(3)N_(2)plane shows a metallic character.Importantly,BC_(3)N_(2)has an in-plane stiffness comparable to that of graphene.We have also investigated the adsorption characteristics of CO_(2)on pristine monolayer and Mo functionalized monolayer using density functional theory.Subsequently,electronic structures of the interacting systems(CO_(2)molecule and substrates)have been preliminarily explored.The results show that Mo/BC_(3)N_(2)has a stronger adsorption capacity towards CO_(2)comparing with the pristine one,which can provide a reference for the further study of the CO_(2)reduction mechanism on the transition metal-functionalized surface as well as the new catalyst’s design.展开更多
Ammonia borane(NHsBH3,AB)is an ideal raw material of hydrogen production with higher hydrogen storage capacity.In this paper,the catalytic processes of AB dehydrogenation were described from different ways,including t...Ammonia borane(NHsBH3,AB)is an ideal raw material of hydrogen production with higher hydrogen storage capacity.In this paper,the catalytic processes of AB dehydrogenation were described from different ways,including thermal dehydrogenation,hydrolysis,methanolysis,photocatalysis and photopiezoelectric synergy catalysis with experimental research and theoretical calculations.Catalyst models include bulk materials,two-dimensional materials,nanocluster particles and single/diatomic structures.Among them,the proportion of H2 released is different,and the reaction conditions are also different,which are suitable for different application scenarios.Through this review,we could have a preliminary comprehensive understanding of AB dehydrogenation reaction.展开更多
Nitric oxide reduction to ammonia by electrocatalysis is the potential application in the elimination of smog and energy conversion. In this work, the feasibility of the application of two-dimensional metal borides(MB...Nitric oxide reduction to ammonia by electrocatalysis is the potential application in the elimination of smog and energy conversion. In this work, the feasibility of the application of two-dimensional metal borides(MBenes) in nitric oxide electroreduction reaction(NOER) was investigated through density functional theory calculations. Including the geometry and electronic structure of five kinds of MBenes, the adsorption of NO on the surface of these substrates, the selective adsorption of hydrogen protons during the hydrogenation process, and the overpotential in the electrocatalytic ammonia synthesis process. As a result, Mn B exhibited the most favorable catalytic performance according to the associative pathways,which is thermodynamically performed spontaneously, and WB has a minimum overpotential of 0.37 V vs. RHE in the process of ammonia production according to the dissociative pathway. Overall, our work is the first to explore the electrocatalytic NO through the dissociative mechanism to synthesize ammonia in-depth and proves that MBenes are efficient NO electrocatalytic ammonia synthesis catalysts. These research results provide a new direction for the development of electrocatalytic ammonia synthesis experimentally and theoretically.展开更多
[18_(T)D$IF]Ammonia(NH_(3))is considered an attractive candidate as a clean,highly efficient energy carrier.The electrocatalytic nitrogen reduction reaction(NRR)can reduce energy input and carbon footprint;therefore,r...[18_(T)D$IF]Ammonia(NH_(3))is considered an attractive candidate as a clean,highly efficient energy carrier.The electrocatalytic nitrogen reduction reaction(NRR)can reduce energy input and carbon footprint;therefore,rational design of effective electrocatalysts is essential for achieving high-efficiency electrocatalytic NH_(3)synthesis.Herein,we report that the enzymatic mechanism is the more favourable pathway for NRR,due to lower limiting potential(-0.44 V),lower free energy(only 0.02 eV)of the first hydrogenation step(*N–N to*NH–N),and more electron transfer from Fe_(2)B_(2)to the reaction species.In addition,both vacancies and dopants can be helpful in reducing the reaction energy barrier of the potential-determining step.Therefore,we have demonstrated that Fe_(2)B_(2)is a potential new candidate for effective NRR and highlighted its potential for applications in electrocatalytic NH_(3)synthesis.展开更多
CO_(2)is a representative prototype model in energy and environmental fields.Many factors for CO_(2)capture and activation have been investigated extensively but the research on the influence of thermal conductivity i...CO_(2)is a representative prototype model in energy and environmental fields.Many factors for CO_(2)capture and activation have been investigated extensively but the research on the influence of thermal conductivity is still absence.We herein have calculated many properties,including dipole moment,electric structure,and adsorption energies,on Pt doped graphene and 2D BC_(3)N_(2)substrates and served the thermal conductivity as the bridge.Our results have demonstrated that the lower (higher) thermal conductivity for 2D BC_(3)N_(2)(graphene) corresponds to larger (lower) dipole moment,which is beneficial for CO_(2)activation (capture) process.Our research have not only revealed the dominant role of heat conductivity for CO_(2)capture and activation,but also paved the way for further catalyst design of various areas.展开更多
In the present work,a stable two-dimensional(2D)P_(2)Si monolayer was predicted.The monolayer is semimetallic/metallic under the PBE/HSE06 functional and is mechanically isotropic.The stability of the P_(2)Si monolaye...In the present work,a stable two-dimensional(2D)P_(2)Si monolayer was predicted.The monolayer is semimetallic/metallic under the PBE/HSE06 functional and is mechanically isotropic.The stability of the P_(2)Si monolayer has been proved via cohesive energy,mechanical criteria,molecular dynamics simulation,and phonon dispersion respectively,and the monolayer possesses high carrier mobility which is three times that of Mo S_(2).On the other hand,the catalytic performance of the P_(2)Si monolayer modified with a single transition metals(M=Sc-Cu)atom for the electrochemical reduction of CO_(2)was investigated,and the monolayer can catalyze CO_(2)with three constraints:stable molecular dynamics,high migration potential of metal atoms,and suitable band gap for electrocatalyst after metal doping exhibiting excellent catalytic stabilization activity and CRR selectivity.In addition,the reduction product of V@P_(2)Si is HCOOH with an overpotential as low as 0.75 V,and the most suitable reaction path is^(*)CO_(2)→^(*)CHOO→O^(*)CHOH→^(*)+HCOOH with the final reduction product HCOOH obtained.As a whole,the above results endow the P_(2)Si monolayer to be a good 2D material holding great promises for applications in nanoelectronics and CO_(2)reduction catalysts.展开更多
基金supported by National Natural Science Foundation of China Project (Grant No. 52374133, 52262034)the Guangdong Basic and Applied Basic Research Committee Foundation (Grant No. KCXST20221021111601003)Shenzhen Science and Technology Innovation Commission Foundation (Grant No. KCXST20221021111601003)
文摘Nanoparticles anchored on the perovskite surface have gained considerable attention for their wide-ranging applications in heterogeneous catalysis and energy conversion due to their robust and integrated structural configuration.Herein,we employ controlled Co doping to effectively enhance the nanoparticle exsolution process in layered perovskite ferrites materials.CoFe alloy nanoparticles with ultra-high-density are exsolved on the(PrBa)_(0.95)(Fe_(0.8)Co_(0.1)Nb_(0.1))2O_(5+δ)(PBFCN_(0.1))surface under reducing atmosphere,providing significant amounts of reaction sites and good durability for hydrocarbon catalysis.Under a reducing atmosphere,cobalt facilitates the reduction of iron cations within PBFCN_(0.1),leading to the formation of CoFe alloy nanoparticles.This formation is accompanied by a cation exchange process,wherein,with the increase in temperature,partial cobalt ions are substituted by iron.Meanwhile,Co doping significantly enhance the electrical conductivity due to the stronger covalency of the Cosingle bondO bond compared with Fesingle bondO bond.A single cell with the configuration of PBFCN_(0.1)-Sm_(0.2)Ce_(0.8)O_(1.9)(SDC)|SDC|Ba_(0.5)Sr_(0.5)Co_(0.8)Fe_(0.2)O_(3−δ)(BSCF)-SDC achieves an extremely low polarization resistance of 0.0163Ωcm^(2)and a high peak power density of 740 mW cm^(−2)at 800℃.The cell also shows stable operation for 120 h in H_(2)with a constant current density of 285 mA cm^(−2).Furthermore,employing wet C_(2)H_(6)as fuel,the cell demonstrates remarkable performance,achieving peak power densities of 455 mW cm^(−2)at 800℃and 320 mW cm^(−2)at 750℃,marking improvements of 36%and 70%over the cell with(PrBa)_(0.95)(Fe_(0.9)Nb_(0.1))_(2)O_(5+δ)(PBFN)-SDC at these respective temperatures.This discovery emphasizes how temperature influences alloy nanoparticles exsolution within doped layered perovskite ferrites materials,paving the way for the development of high-performance ceramic fuel cell anodes.
基金Project supported by the Fundamental Research Funds for the Central Universities,China(Grant No.2018B19414)the Natural Science Foundation of Jiangsu Province,China(Grant No.BK20161501)+5 种基金the Six Talent Peaks Project in Jiangsu Province,China(Grant No.2015-XCL-010)the National Natural Science Foundation of China(Grant Nos.51776094 and 51406075)the Program of Henan Provincial Department of Education,China(Grant No.16A330004)the Special Fund of Nanyang Normal University,China(Grant No.ZX2016003)the Science and Technology Program of Henan Department of Science and Technology,China(Grant No.182102310609)the Scientific Research and Service Platform Fund of Henan Province,China(Grant No.2016151)
文摘Membrane technology has been used for H_2 purification. In this paper, the systematic density functional simulations are conducted to study the separation of H_2 from the impurity gases(H_2, N_2, H_2 O, CO, Cl_2, and CH_4) by the bilayer porous graphitic carbon nitride(g-C_3 N_4) membrane. Theoretically, the bilayer g-C3 N4 membrane with a diameter of about3.25 A? should be a perfect candidate for H_2 purification from these mixed gases, which is verified by the high selectivity(S) for H_2 over other kinds of gases(3.43 × 1028 for H_2/N2; 1.40 × 1028 for H_262/H_2 O; 1.60 × 10 for H_2/CO; 4.30 × 10^(14) for H_2/Cl_2; 2.50 × 10^(55) for H_2/CH_4), and the permeance(P) of H_2(13 mol/m^2·s·Pa) across the bilayer g-C_3 N_4 membrane at 300 K, which should be of great potential in energy and environmental research. Our studies highlight a new approach towards the final goal of high P and high S molecular-sieving membranes used in simple structural engineering.
文摘Objective： To observe the effects of the components of Zhilong Huoxue Tongyu Capsule （ZLHXTY） on the expression of NF-κB-P65 and ICAM-1 in blood vessels of rats, and to explore the effect and mechanism of ZLHXTY and its ingredients on vascular remodeling in hypertension. Methods： A rat model of renal hypertension was established by narrowing the left renal artery in the operation group. The corresponding drugs were given once a day respectively. The Normal group, Sham-operation group and Model group were administered with the same volume of normal saline. After 4 weeks of gavage, the thoracic aorta of rat was taken, followed by fixation, embedding, sectioning and HE staining, and NF-κB -p65 was detected by immunohistochemistry. Results： 1. The effect of drugs on the expression of NF-κB in thoracic aorta of hypertensive rats （immunohistochemistry）： A small amount of NF-κB protein was expressed in the Normal group and the Sham-operate group. The NF-κB expression in the Model group was significantly increased, and the electron microscope image showed that the brown-yellow granule was distributed in the vascular smooth muscle of the membrane. After treatment, the expression of NF-κB in the Captopril group and the Whole prescription group was significantly reduced compared with the Model group, while the protein expression in other groups was decreased compared with the Model group. The protein expression of captopril group was decreased compared with that of the Whole prescription group. Compared with Promoting blood circulation for removing blood stasis group, the expression of NF-κB in Benefiting qi group was significantly decreased and was similar to that in Warming meridian group. Conclusion： The vascular remodeling mechanism of ZLHXTY on renal hypertension rats may be related to its effects on lowering blood pressure, antioxidant stress and anti-inflammation. After the compatibility of formula produced a significant synergistic effect, and its compatibility after embodies multiple targets for treatment of advantages of traditional Chinese medicine.
基金funded by the Natural Science Foundation of China(No.21603109)the Henan Joint Fund of the National Natural Science Foundation of China(No.U1404216)+1 种基金the Scientific Research Program Funded by Shaanxi Provincial Education Department(No.20JK0676)supported by Natural Science Basic Research Program of Shanxi(Nos.2022JQ-108,2022JQ096)。
文摘Density functional theory(DFT)was performed to systematically study the adsorption and dissociation of N_(2)on Ir(100)and Ir(110)surfaces.By analyzing the properties,including adsorption energies,reaction barriers,and optimal adsorption sites,the hollow(H)sites were finally identified as favorable dissociation sites for N_(2).The dissociation barriers of N_(2)are 0.87eV on Ir(100)and 1.12eV on Ir(110),which can be overcome at around 348 and 448 K,respectively.Therefore,Ir(100)is screened as a promising catalyst for N_(2)dissociation compared to Ir(110).This can be attributed to the significantly higher adsorption energy of N_(2)on the H site of Ir(100)(−0.48 eV)compared to that on Ir(110)(−0.22 eV),leading to different dissociation mechanisms on Ir(100)and Ir(110).Ir(100)can dissociate N_(2)directly on H site and Ir(110)should firstly capture N_(2)via bridge site and further transfer the adsorbed N_(2)to the H site,which will dramatically deteriorate the reactivity of N_(2)dissociation.In addition,the following protonation processes of dissociated∗N atoms are all exothermal at 348 K on Ir(100),indicating that the ammonia synthesis can occur spontaneously as the temperature higher than 348 K.These results have provided a reasonable materials design scheme for subsequent ammonia synthesis.
基金funded by the Natural Science Foundation of China (No. 21603109)the Henan Joint Fund of the National Natural Science Foundation of China (No. U1404216)+1 种基金the Scientific Research Program Funded by Shaanxi Provincial Education Department (No. 20JK0676)supported by Natural Science Basic Research Program of Shanxi (Nos. 2022JQ-108, 2022JQ096)。
文摘Electrocatalytic reduction of NO(NORR) is an effective method for NH_(3) synthesis, due to low bonding energy of N–O bond. In this work, we have investigated many CrS_(2)based catalysts, including pristine CrS_(2),CrS_(2)with one S vacancy(v-CrS_(2)), and Ti doped CrS_(2)(Ti@CrS_(2)). The results have shown that the pristine CrS_(2)exhibits inert character for NO activation. However, v-CrS_(2)and Ti@CrS_(2)can exhibit enhanced interaction with NO, due to increased charge transfer between NO and substrates(0.52–0.75 e) and enhanced adsorption energies of NO on the catalysts(-0.96~-1.64 e V), compared to the situation of CrS_(2)(0.065 e/-0.30 e V). From the free energy profiles of NO electro-reduction to NH3, we can see that the v-CrS_(2)and Ti@CrS_(2)all exhibit ultralow limiting potentials of-0.03~-0.47 V, following both*NOH and*NHO mechanisms. Therefore, introducing vacancy and doping are all promising modification strategies for NORR catalysts. The results have provided a new idea for the search of catalysts for efficient electrocatalytic reduction of NO.
基金financially supported by the Natural Science Foundation of China (No.21603109)Henan Joint Fund of the National Natural Science Foundation of China (No. U1404216)the Scientific Research Program Funded by Shaanxi Provincial Education Department (No.20JK0676)。
文摘Synthesis of ammonia gas through environmental protection and low-cost electrocatalysis is one of the ways to solve the current human energy problems.Herein,through the study of density functional theory(DFT),a series of transition metal single atoms are embedded in the defect-containing h-BN to construct a TM@B_(2) N_(2)(TM=Ti-Zn,Nb-Ag) two-dimensional nanostructure.The activation effect of these single-atom catalysts on NO molecules and the electrochemical performance of catalyzing NO reduction reaction(NORR)were explored.All reaction pathways are studied in detail,and competition between hydrogen proton and ammonia(NH3) oxidation with NORRs is also explored.Among the16 transition metal atoms we studied,the intercalation of Pb atom into h-BN has the best catalytic activity.The reaction rate-limiting potential of NORR is only 0.55 eV,and the surface HER reaction and ammonia oxidation can be effectively inhibited.It is hoped that our research can further promote the application of h-BN in the field of catalysis and provide some guidance for experimental workers in the field of ammonia synthesis.
基金Supported by A Grant-in-aid for Young Scientists from Japan Society for the Promotion of Science,No.22790671
文摘AIM： To elucidate the role of neuropilin-1 （Nrp-1） and semaphorin 3A （Sema3A） in sinusoidal remodeling dur- ing liver regeneration in rats. METHODS： Male Wistar/ST rats at 7 wk of age, weigh- ing about 200 g, were used for all animal experiments. In vivo, at 24, 48, 72, 96, 144 and 192 h after two- thirds partial hepatectomy （PHx）, the remnant livers were removed. Liver tissues were immunohistochemi- cally stained for Nrp-1, Sema3A and SE-1, a liver sinu- soidal endothelial cell （SEC） marker. Total RNA of the liver tissue was extracted and reversely transcribed into cDNA. The mRNA expression of Sema3A was ana- lyzed by quantitative real-time polymerase chain reac- tion and normalized to that of ribosomal protein $18. In vitro, SECs were isolated from rat liver and cultured in endothelial growth medium containing 20 ng/mL vascular endothelial cell growth factor. Migration of SECs in primary culture was assessed by cell transwell assay with or without recombinant Sema3A. Apoptotic cells were determined by a terminal deoxynucleotidyl transferase-mediated deoxyuridine triphosphate nick end labeling method. RESULTS： In vitro, immunohistochemistry study re- vealed that Sema3A and Nrp-1 were constitutively ex- pressed in hepatocytes and SECs, respectively, in normal rat liver tissues. Nrp-1 expression in SECs was quantified by the percentage of immunostained area with anti- Nrp-1 antibody in relation to the area stained with SE-1. Between 24 h and 96 h following resection of liver, Nrp-1 expression in SECs was transiently increased. Compared with the baseline （5.2% ± 0.1%）, Nrp-1 expression in SECs significantly increased at 24 h （17.3% ± 0.7%, P 〈 0.05）, 48 h （39.1% ± 0.6%, P 〈 0.01）, 72 h （46.9% ± 4.5%, P 〈 0.01） and 96 h （29.9% ±3.8%, P 〈 0.01） after PHx, then returned to the basal level at termination of liver regeneration. Interestingly, the expression of Sema3A was inversely associated with that of Nrp-1 in liver after PHx. Sema3A mRNA expres- sion was significantly reduced by about 75% over the period 24-144 h after PHx （P 〈 0.05）, and returned to basal levels at 192 h after PHx. In vitro, SECs isolated from rats after PHx （PHx-SECs） were observed to mi- grate to the lower chamber of the cell transwell system after incubation for 24 h, but not cells from normal rats （CONT-SECs）, indicating that mobility of PHx-SECs increases as compared with that of CONT-SECs. More- over, recombinant Sema3A significantly attenuated mi- gration in PHx-SECs in primary culture （vehicle-treated 100% ± 7.9% vs Sema3A-treated 42.6% ± 5.4%, P 〈 0.01）, but not in CONT-SECs. Compared with CONT- SECs, the apoptotic rate of PHx-SECs decreased by 78.3% （P 〈 0.05）. There was no difference in apopto- sis between CONT-SECs that were treated with vehicle and Sema3A. However, in PHx-SECs, apoptosis was induced by the presence of 5 nmol Sema3A for 24 h （vehicle-treated 21.7%±7.6% vs Sema3A-treated 104.3% ± 8.9%, P 〈 0.05）. In addition, immunohisto- chemistry confirmed the increased expression of Nrp-1 in PHx-SECs, while it was noted to a lesser extent in CONT-SECs. CONCLUSION： The interplay of Nrp-1 and Sema3A shown in our results may lead to a better understand- ing of interaction between sinusoidal remodeling and SECs during liver regeneration.
基金supported by the National Key Technology R&D Program of China (2011BAI12B06)National Natural Science Foundation of China (61205197 and 61178077)
文摘Since its inception, endoscopy has aimed to establish an immediate diagnosis that is virtually consistent with a histologic diagnosis. In the past decade, confocal laser scanning microscopy has been brought into endoscopy, thus enabling in vivo microscopic tissue visualization with a magnification and resolution comparable to that obtained with the ex vivo microscopy of histological specimens. The major challenge in the development of instrumentation lies in the miniaturization of a fiber-optic probe for microscopic imaging with micron-scale resolution. Here, we present the design and construction of a confocal endoscope based on a fiber bundle with 1.4-μm lateral resolution and 8-frames per second(fps) imaging speed. The fiber-optic probe has a diameter of 2.6 mm that is compatible with the biopsy channel of a conventional endoscope. The prototype of a confocal endoscope has been used to observe epithelial cells of the gastrointestinal tracts of mice and will be further demonstrated in clinical trials. In addition, the confocal endoscope can be used for translational studies of epithelial function in order to monitor how molecules work and how cells interact in their natural environment.
基金funded by the National Natural Science Foundation of China(No.21603109)the Henan Joint Fund of the National Natural Science Foundation of China(No.U1404216)the Scientific Research Program Funded by Shaanxi Provincial Education Department(No.20JK0676)。
文摘In order to reduce the greenhouse effect caused by the rapid increase of CO_(2)concentration in the atmosphere,it is necessary to develop more efficient,controllable,and highly sensitive adsorbing materials.In this study,the adsorption behavior of CO_(2)on BC_(3)nanosheets under an external electric field was explored based on density functional theory(DFT).It was found that CO_(2)experienced a transition from physisorption to chemisorption in the electric field range of 0.0060-0.0065 a.u..In addition,the adsorption/desorption of CO_(2)is reversible and can be precisely controlled by switching on/off at the electric field of 0.0065 a.u..The selective adsorption of CO_(2)/H_(2)/CH_(4)by BC_(3)can also be used to realize gas separation and purification under different electric fields.This study highlighted the potential application of BC_(3)nanosheets as a high-performance,controllable material for CO_(2)capture,regeneration,and separation in an electric field.
基金funded by Guangzhou Science and Technology Planning Project of Guangdong(202103000032)Science and Technology Plan Project of Guangdong Province(2019B030316001)+1 种基金Guangdong Basic and Applied Basic Research Foundation(2019A1515011366,2022A1515011567)National Natural Science Foundation of China(81801343).
文摘Background Patients with anxious major depressive disorder(MDD)are more likely to have poorer outcomes than those with non-anxious MDD.However,the effect of esketamine on adolescents with anxious versus non-anxious MDD has remained unknown.Aims We compared the efficacy of esketamine in adolescents with MDD and suicidal ideation,both anxious and non-anxious.Methods Fifty-four adolescents with anxious(n=33)and non-anxious(n=21)MDD received three infusions of esketamine 0.25mg/kg or active-placebo(midazolam 0.045 mg/kg)over 5 days,with routine inpatient care and treatment.Suicidal ideation and depressive symptoms were assessed using the Columbia Suicide Severity Rating Scale and the Montgomery-Asberg Depression Rating Scale.Multiple-sample proportional tests were used to compare the differences between groups on treatment outcomes 24 hours after the final infusion(day 6,primacy efficacy endpoint)and throughout the 4-week post-treatment(days 12,19 and 33).Results In subjects who received esketamine,a greater number of patients in the non-anxious group than the anxious group achieved antisuicidal remission on day 6(72.7%vs 18.8%,p=0.015)and day 12(90.9%vs 43.8%,p=0.013),and the non-anxious group had a higher antidepressant remission rate compared with the anxious group on day 33(72.7%vs 26.7%,p=0.045).No significant differences in treatment outcomes were observed between the anxious and non-anxious groups at other time points.Conclusions Three infusions of esketamine as an adjunct to routine inpatient care and treatment had a greater immediate post-treatment antisuicidal effect in adolescents with non-anxious MDD than in those with anxious MDD;however,this benefit was temporary and was not maintained over time.
基金funded by the Natural Science Foundation of China(No.21603109)the Henan Joint Fund of the National Natural Science Foundation of China(No.U1404216)+1 种基金the Scientific Research Program Funded by Shaanxi Provincial Education Department(No.20JK0676)the Special Fund of Tianshui Normal University,China(No.CXJ2020-08)。
文摘To reduce the greenhouse effect caused by the surgery of nitrogen-oxides concentration in the atmosphere and develop a future energy carrier of renewables,it is very critical to develop more efficient,controllable,and highly sensitive catalytic materials.In our work,we proposed that nitric oxide(NO),as a supplement to N_(2) for the synthesis of ammonia,which is equipped with a lower barrier.And the study highlighted the potential of CeO_(2)(111)nanosheets with La doping and oxygen vacancy(OV)as a high-performance,controllable material for NO capture at the site of Vo site,and separation the process of hydrogenation.We also reported that the E_(ads) of-1.12 eV with horizontal adsorption and the Bader charge of N increasing of 0.53|e|and O increasing of 0.17|e|at the most active site of reduction-OV predicted.It is worth noting thatΔG of NORR(NO reduction reaction)shows good performance(thermodynamically spontaneous reaction)to synthesize ammonia and water at room temperature in the theoretical calculation.
基金supported by the National Natural Science Foundation of China(Nos.21603109,U1404216,U1904179,U1404608)the Special Fund of Tianshui Normal University,China(Grant No.CXJ2020-08)+1 种基金the Key Science Fund of Educational Department of Henan Province of China(Nos.19A140013,20B140010)Shaanxi Provincial Education Department Serves Local Scientific Research Program(Nos.19JC020,20JK0676)。
文摘In this paper,a novel BC_(3)N_(2)monolayer has been found with a graphene-like structure using the developed particle swarm optimization algorithm in combination with ab initio calculations.The predicted structure meets the thermodynamical,dynamical,and mechanical stability requirements.Interestingly,the BC_(3)N_(2)plane shows a metallic character.Importantly,BC_(3)N_(2)has an in-plane stiffness comparable to that of graphene.We have also investigated the adsorption characteristics of CO_(2)on pristine monolayer and Mo functionalized monolayer using density functional theory.Subsequently,electronic structures of the interacting systems(CO_(2)molecule and substrates)have been preliminarily explored.The results show that Mo/BC_(3)N_(2)has a stronger adsorption capacity towards CO_(2)comparing with the pristine one,which can provide a reference for the further study of the CO_(2)reduction mechanism on the transition metal-functionalized surface as well as the new catalyst’s design.
基金funded by the Natural Science Basic Research Program of Shaanxi(Nos.2022JQ-108 and 2022JQ-096)the National Natural Science Foundation of China(No.22104079).
文摘Ammonia borane(NHsBH3,AB)is an ideal raw material of hydrogen production with higher hydrogen storage capacity.In this paper,the catalytic processes of AB dehydrogenation were described from different ways,including thermal dehydrogenation,hydrolysis,methanolysis,photocatalysis and photopiezoelectric synergy catalysis with experimental research and theoretical calculations.Catalyst models include bulk materials,two-dimensional materials,nanocluster particles and single/diatomic structures.Among them,the proportion of H2 released is different,and the reaction conditions are also different,which are suitable for different application scenarios.Through this review,we could have a preliminary comprehensive understanding of AB dehydrogenation reaction.
基金funded by the Natural Science Foundation of China (No.21603109)the Henan Joint Fund of the National Natural Science Foundation of China (No.U1404216)+1 种基金the Special Fund of Tianshui Normal University,China (No.CXJ2020-08)the Scientific Research Program Funded by Shaanxi Provincial Education Department (No.20JK0676)。
文摘Nitric oxide reduction to ammonia by electrocatalysis is the potential application in the elimination of smog and energy conversion. In this work, the feasibility of the application of two-dimensional metal borides(MBenes) in nitric oxide electroreduction reaction(NOER) was investigated through density functional theory calculations. Including the geometry and electronic structure of five kinds of MBenes, the adsorption of NO on the surface of these substrates, the selective adsorption of hydrogen protons during the hydrogenation process, and the overpotential in the electrocatalytic ammonia synthesis process. As a result, Mn B exhibited the most favorable catalytic performance according to the associative pathways,which is thermodynamically performed spontaneously, and WB has a minimum overpotential of 0.37 V vs. RHE in the process of ammonia production according to the dissociative pathway. Overall, our work is the first to explore the electrocatalytic NO through the dissociative mechanism to synthesize ammonia in-depth and proves that MBenes are efficient NO electrocatalytic ammonia synthesis catalysts. These research results provide a new direction for the development of electrocatalytic ammonia synthesis experimentally and theoretically.
基金the National Natural Science Foundation of China for financial support(Nos.21603109,11904081 and21876104)supported by Henan Joint Funds of the National Natural Science Foundation of China(No.U1404216)+1 种基金the Special Fund of Tianshui Normal University,China(No.CXJ2020-08)the Scientific Research Program Funded by Shaanxi Provincial Education Department(No.20JK0676)。
文摘[18_(T)D$IF]Ammonia(NH_(3))is considered an attractive candidate as a clean,highly efficient energy carrier.The electrocatalytic nitrogen reduction reaction(NRR)can reduce energy input and carbon footprint;therefore,rational design of effective electrocatalysts is essential for achieving high-efficiency electrocatalytic NH_(3)synthesis.Herein,we report that the enzymatic mechanism is the more favourable pathway for NRR,due to lower limiting potential(-0.44 V),lower free energy(only 0.02 eV)of the first hydrogenation step(*N–N to*NH–N),and more electron transfer from Fe_(2)B_(2)to the reaction species.In addition,both vacancies and dopants can be helpful in reducing the reaction energy barrier of the potential-determining step.Therefore,we have demonstrated that Fe_(2)B_(2)is a potential new candidate for effective NRR and highlighted its potential for applications in electrocatalytic NH_(3)synthesis.
基金funded by the Natural Science Foundation of China (Nos.21603109,52006130)the Henan Joint Fund of the National Natural Science Foundation of China (No.U1404216)+3 种基金China Postdoctoral Science Foundation (Nos.2020M670321,2021T140359)the Special Fund of Tianshui Normal University,China (No.CXJ2020-08)the Scientific Research Program Funded by Shaanxi Provincial Education Department (No.20JK0676)The Youth Innovation Team of Shaanxi Universities (No.21JP017)。
文摘CO_(2)is a representative prototype model in energy and environmental fields.Many factors for CO_(2)capture and activation have been investigated extensively but the research on the influence of thermal conductivity is still absence.We herein have calculated many properties,including dipole moment,electric structure,and adsorption energies,on Pt doped graphene and 2D BC_(3)N_(2)substrates and served the thermal conductivity as the bridge.Our results have demonstrated that the lower (higher) thermal conductivity for 2D BC_(3)N_(2)(graphene) corresponds to larger (lower) dipole moment,which is beneficial for CO_(2)activation (capture) process.Our research have not only revealed the dominant role of heat conductivity for CO_(2)capture and activation,but also paved the way for further catalyst design of various areas.
基金funded by the Natural Science Foundation of China(Nos.21603109,11304128)the Henan Joint Fund of the National Natural Science Foundation of China(No.U1404216)+1 种基金the Science and Technology Program of Henan Department of Science and Technology,China(No.182102310609)the Construct Program of Applied Characteristic Discipline in Hunan University of Science and Engineering(Mathematics,Education and Electronic Science and Technology)。
文摘In the present work,a stable two-dimensional(2D)P_(2)Si monolayer was predicted.The monolayer is semimetallic/metallic under the PBE/HSE06 functional and is mechanically isotropic.The stability of the P_(2)Si monolayer has been proved via cohesive energy,mechanical criteria,molecular dynamics simulation,and phonon dispersion respectively,and the monolayer possesses high carrier mobility which is three times that of Mo S_(2).On the other hand,the catalytic performance of the P_(2)Si monolayer modified with a single transition metals(M=Sc-Cu)atom for the electrochemical reduction of CO_(2)was investigated,and the monolayer can catalyze CO_(2)with three constraints:stable molecular dynamics,high migration potential of metal atoms,and suitable band gap for electrocatalyst after metal doping exhibiting excellent catalytic stabilization activity and CRR selectivity.In addition,the reduction product of V@P_(2)Si is HCOOH with an overpotential as low as 0.75 V,and the most suitable reaction path is^(*)CO_(2)→^(*)CHOO→O^(*)CHOH→^(*)+HCOOH with the final reduction product HCOOH obtained.As a whole,the above results endow the P_(2)Si monolayer to be a good 2D material holding great promises for applications in nanoelectronics and CO_(2)reduction catalysts.
