The synergy between corrosion protection and wear resistance is an effective strategy for the development of multifunctional coating to withstand complex working conditions.This study reports an epoxy resin coating fi...The synergy between corrosion protection and wear resistance is an effective strategy for the development of multifunctional coating to withstand complex working conditions.This study reports an epoxy resin coating filled with benzotriazole loaded metal-organic frameworks(BTA-MOFs)functionalized graphene oxide nanoribbons(GONR)that exhibit active anti-corrosion,act as a barrier to corrosive ion,and enhance wear resistance.The GONR@BTA-MOFs composite is synthesized through chemically etching multi-walled carbon nanotubes and subsequent electrostatic self-assembly corrosion inhibitors loaded MOFs onto the GONR.The composite demonstrates improved compatibility with epoxy resins compared to carbon nanotubes.The anti-corrosion performance of the composite coating is investigated using electrochemical impedance spectroscopy.After immersing in a 3.5 wt.%NaCl solution for 25 d,the alternating current impedance of the composite coating is three orders of magnitude higher than that of pure epoxy resin.Simultaneously,the controlled release of the corrosion inhibitor retards the deterioration of the coating after localized damage occurrence,which functions as active corrosion protection.The GONR@BTA-MOFs/EP composite coating exhibits the highest corrosion potential of-0.188 V and the lowest corrosion current of 3.162×10^(−9)A cm^(−2)in the Tafel test.Tribological studies reveal a reduction in the friction coefficient from 0.62 to 0.08 after incorporating GONR@BTA-MOFs in the coating,with the wear volume being seven times lower than that of pure epoxy resin.The excellent lubrication effect of the nanomaterials reduces the coefficient of friction of the coating,thereby improving the abrasion resistance of the coating.The synergy between the self-lubrication of the two-dimensional layered fillers and the corrosion resistance of the smart inhibitor containers suggests a promising strategy for enhancing the performance of epoxy resins under complex working conditions.展开更多
Rational tuning of chiral nanostructures of supramolecular assemblies as catalysts and investigating their chiral morphology-enantioselectivity dependence is rarely reported. Herein, we report a series of supramolecul...Rational tuning of chiral nanostructures of supramolecular assemblies as catalysts and investigating their chiral morphology-enantioselectivity dependence is rarely reported. Herein, we report a series of supramolecular M/P-helical nanoribbons(HNs) assembled from the chiral L/D-glutamate-based amphiphiles(L/D-Glu C16) and Cu(Ⅱ) ions, with their helical screw pitches adjusted from 217 nm to 104 nm through the facile regulation of their water/organic solvent assembly environment. They were then used as ideal models to reveal the chiral morphology-enantioselectivity relationship by catalyzing the asymmetric Diels-Alder reaction. Better enantioselectivity was achieved with more twist morphology. Experimental evidences of stronger chiral transfer effect from the supramolecular HNs with more twist to the aza-chalcone as reactant were obtained to understand such dependence. Our study demonstrates a new perspective for designing supramolecular catalysts with higher enantioselectivity.展开更多
In two-dimensional bilayer systems,twist-angle-dependent electronic and thermoelectric properties have garnered significant scientific interest in recent years.In this work,based on a combination of density functional...In two-dimensional bilayer systems,twist-angle-dependent electronic and thermoelectric properties have garnered significant scientific interest in recent years.In this work,based on a combination of density functional theory and nonequilibrium Green’s function method,we explore the electronic and thermoelectric properties in blue-phosphorene nanoribbon-based heterojunction(BPNRHJ)with and without blue-phosphorene nanoribbon(BPNR)stack.Our calculations find that the electronic conductance and power factor can be strongly enhanced by the BPNR stack,and their enhancements can be further observed with the twist between the layers.The main reason for this is the electronic hybridization between the layers can provide new transport channels,and the twist can modulate the strength of interlayer electronic hybridization,resulting in extremely violent fluctuations in electron transmission and hence an enhanced power factor.While the phonon thermal conductance exhibits very low dependence on the layer stack and twist.Combining these factors,our results reveal that the thermoelectric performance can be greatly modulated and enhanced in twist bilayer BPNRHJ:the figure of merit will be over 2.5 in 4-4-ZBPNR@ZGNR-AA-8.8∘at 500 K.展开更多
The electrochemical upgrading of polyethylene terephthalate(PET)plastics represents a highly promising strategy for achieving high-value utilization of waste resources,and its efficiency is highly related to identify ...The electrochemical upgrading of polyethylene terephthalate(PET)plastics represents a highly promising strategy for achieving high-value utilization of waste resources,and its efficiency is highly related to identify active electrocatalysts for PET-derived ethylene glycol oxidation reaction(EGOR).In this work,atomically thin high-entropy PdPtRhFeCuMo metallene nanoribbons(PdPtRhFeCuMo HMRs)have been synthesized and served as high-performance catalysts for electro-reforming PET plastic,which possess a high current density of 180 mA cm^(-2) at a low potential of 0.9 V for EGOR,with excellent Faraday efficiency(FE)of 96.81%for highly efficient and selective conversion of EG into high-value-added glycolic acid(GA).Experimental and theoretical results reveal that the multi-metallic synergistic effect of PdPtRhFeCuMo HMRs effectively modulates adsorption behavior of intermediates and reduce the EGOR energy barrier,thus promoting the selective EG-to-GA conversion.This study proposes the reasonable design of high-entropy metallene nanoribbons for the electrochemical upgrading of PET plastics to high-value C2 products.展开更多
Transition metal carbides(MXenes)used as electromagnetic wave absorption materials face two critical challenges:impedance mismatch caused by high conductivity and the easy restacking and agglomeration of ultrathin nan...Transition metal carbides(MXenes)used as electromagnetic wave absorption materials face two critical challenges:impedance mismatch caused by high conductivity and the easy restacking and agglomeration of ultrathin nanosheets.To address these issues,this study proposes the construction of an S/N co-doped MXene nanoribbon/nanosheet composite structure.An alkali-assisted chemical scissor strategy was used to successfully prepare a nanoribbon/nanosheet hybrid,which effectively suppressed nanosheet stacking and significantly increased the number of active interfaces and defect sites.By controlling the doping temperature,the doping configurations of S and N in MXenes can be precisely regulated,including lattice substitution(LS),functional group substitution(FS),and surface absorption(SA).With increasing doping temperature,the configuration of S/N dopants evolves from a combination of FS-type N and LS-type S to a coexistence of SA-and LS-type species.The former synergistically enhances conductive loss and polarization loss,whereas the latter suppresses electron transport and consequently reduces the complex permittivity of the material.The optimized composite exhibited considerably improved comprehensive electromagnetic wave-absorption performance at a low filler loading(10 wt%)and thin thickness(1.26 mm),achieving a minimum reflection loss(RLmin)of-53.77 dB and an effective absorption bandwidth(EAB)of 4.51 GHz.This work not only clarifies the regulatory mechanism of doping configurations on high-frequency electromagnetic properties but also provides a theoretical foundation for the rational design of high-performance MXene-based electromagnetic wave absorbing materials.展开更多
The novel A1-5Ti-IB-1RE nanoribbons were synthesized by melt-spinning. The microstructure showed that the A1-5Ti- 1B-1RE nanoribbon consisted of granular-like TiB2 and core-shell-like TiA13/Ti2A120Ce. The A1-5Ti-IB-1R...The novel A1-5Ti-IB-1RE nanoribbons were synthesized by melt-spinning. The microstructure showed that the A1-5Ti- 1B-1RE nanoribbon consisted of granular-like TiB2 and core-shell-like TiA13/Ti2A120Ce. The A1-5Ti-IB-1RE nanoribbon could give rise to the excellent refining effect on as-cast A356 alloys. The refining efficiency and formation mechanism of A1-5Ti-IB-IRE nanoribbons were investigated. In accordance with the experimental results, it could be seen that the A1-5Ti-IB-1RE nanoribbon could maintain the refining effect after 60 min of holding. Additionally, owing to the addition of A1-5Ti-IB-1RE nanoribbon, the mechanical properties of A356 alloys could be enhanced significantly.展开更多
In the present work, we report nitrogen and phosphorus co-doped 3-D structured carbon nanotube intercalated graphene nanoribbon composite. The graphene nanoribbons are prepared via partial exfoliation of multi-walled ...In the present work, we report nitrogen and phosphorus co-doped 3-D structured carbon nanotube intercalated graphene nanoribbon composite. The graphene nanoribbons are prepared via partial exfoliation of multi-walled carbon nanotubes. In the graphene nanoribbons/CNTs composite, carbon nanotubes play a role of skeleton and support the exfoliated graphene nanoribbons to form the stereo structure. After high temperature heat-treatment with ammonium dihydrogen phosphate, the unique structure reserves both the properties of carbon nanotube and graphene, exhibiting excellent catalytic performance for the ORR with excellent onset and half-wave potential, which is similar to commercial Pt/C electrocatalysts.展开更多
By using the first-principles calculations, the electronic properties of graphene nanoribbon （GNR） doped by boron/nitrogen （B/N） bonded pair are investigated. It is found that B/N bonded pair tends to be doped at ...By using the first-principles calculations, the electronic properties of graphene nanoribbon （GNR） doped by boron/nitrogen （B/N） bonded pair are investigated. It is found that B/N bonded pair tends to be doped at the edges of GNR and B/N pair doping in GNR is easier to carry out than single B doping and unbonded B/N co-doping in GNR. The electronic structure of GNR doped by B/N pair is very sensitive to doping site besides the ribbon width and chirality. Moreover, B/N pair doping can selectively adjust the energy gap of armchair GNR and can induce the semimetal-semiconductor transmission for zigzag GNR. This fact may lead to a possible method for energy band engineering of GNRs and benefit the design of graphene electronic device.展开更多
We explore the electronic and transport properties of zigzag graphene nanoribbons （GNRs） with nitrogen-vacancy defects by performing fully self-consistent spin-polarized density functional theory calculations combin...We explore the electronic and transport properties of zigzag graphene nanoribbons （GNRs） with nitrogen-vacancy defects by performing fully self-consistent spin-polarized density functional theory calculations combined with non-equilibrium Green＇s function technique. We observe robust negative di erential resistance （NDR） effect in all examined molecular junctions. Through analyzing the calculated electronic structures and the bias-dependent transmission coefficients, we find that the narrow density of states of electrodes and the bias-dependent effective coupling between the central molecular orbitals and the electrode subbands are responsible for the observed NDR phenomenon. In addition, the obvious di erence of the transmission spectra of two spin channels is observed in some bias ranges, which leads to the near perfect spin-filtering effect. These theoretical findings imply that GNRs with nitrogenvacancy defects hold great potential for building molecular devices.展开更多
A biosensor device, built from graphene nanoribbons （GNRs） with nanopores, was designed and studied by first- principles quantum transport simulation. We have demonstrated the intrinsic transport properties of the d...A biosensor device, built from graphene nanoribbons （GNRs） with nanopores, was designed and studied by first- principles quantum transport simulation. We have demonstrated the intrinsic transport properties of the device and the effect of different nucleobases on device properties when they are located in the nanopores of GNRs. It was found that the device＇s current changes remarkably with the species of nucleobases, which originates from their different chemical compositions and coupling strengths with GNRs. In addition, our first-principles results clearly reveal that the distinguished ability of a device＇s current depends on the position of the pore to some extent. These results may present a new way to read off the nucleobases sequence of a single-stranded DNA （ssDNA） molecule by such GNRs-based device with designed nanopores展开更多
A sharply transected spinal cord has been shown to be fused under the accelerating influence of membrane fusogens such as polyethylene glycol （PEG） （GEMINI protocol）. Previous work provided evidence that this is i...A sharply transected spinal cord has been shown to be fused under the accelerating influence of membrane fusogens such as polyethylene glycol （PEG） （GEMINI protocol）. Previous work provided evidence that this is in fact possible. Other fusogens might improve current results. In this study, we aimed to assess the effects of PEGylated graphene nanoribons （PEG-GNR, and called ＂TexasPEG＂ when prepared as lwt% dispersion in PEG600） versus placebo （saline） on locomotor function recovery and cellular level in a rat model of spinal cord transection at lumbar segment 1 （L1） level. In vivo and in vitro experiments （n -- 10 per experiment） were designed. In the in vivo experiment, all rats were submitted to full spinal cord transection at L1 level. Five weeks later, behavioral assessment was performed using the Basso Beattie Bresnahan （BBB） locomotor rating scale. Immunohistochemical staining with neuron marker neurofilament 200 （NF200） antibody and astrocyt- ic scar marker glial fibrillary acidic protein （GFAP） was also performed in the injured spinal cord. In the in vitro experiment, the effects of TexasPEG application for 72 hours on the neurite outgrowth of SH-SYSY cells were observed under the inverted microscope. Results of both in vivo and in vitro experiments suggest that TexasPEG reduces the formation of glial scars, promotes the regeneration of neurites, and thereby contributes to the recovery of locomotor function of a rat model of spinal cord transfection.展开更多
We present a study of electronic properties of zigzag graphene nanoribbons （ZGNRs） substitutionally doped with nitrogen atoms at a single edge by first principle calculations. We find that the two edge states near t...We present a study of electronic properties of zigzag graphene nanoribbons （ZGNRs） substitutionally doped with nitrogen atoms at a single edge by first principle calculations. We find that the two edge states near the Fermi level sepa- rate due to the asymmetric nitrogen-doping. The ground states of these systems become ferromagnetic because the local magnetic moments along the undoped edges remain and those along the doped edges are suppressed. By controlling the charge-doping level, the magnetic moments of the whole ribbons are modulated. Proper charge doping leads to interest- ing half-metallic and single-edge conducting ribbons which would be helpful for designing graphene-nanoribbon-based spintronic devices in the future.展开更多
We investigate the electronic and transport properties of one-dimensional armchair phosphorene nanoribbons(APNRs) containing atomic vacancies with different distributions and concentrations using ab initio density fun...We investigate the electronic and transport properties of one-dimensional armchair phosphorene nanoribbons(APNRs) containing atomic vacancies with different distributions and concentrations using ab initio density functional calculations. It is found that the atomic vacancies are easier to form and detain at the edge region rather than a random distribution through analyzing formation energy and diffusion barrier. The highly local defect states are generated at the vicinity of the Fermi level, and emerge a deep-to-shallow transformation as the width increases after introducing vacancies in APNRs.Moreover, the electrical transport of APNRs with vacancies is enhanced compared to that of the perfect counterparts. Our results provide a theoretical guidance for the further research and applications of PNRs through defect engineering.展开更多
By using first-principles calculations and nonequilibrium Green＇s function technique, we study elastic transport properties of crossed graphene nanoribbons. The results show that the electronic transport properties o...By using first-principles calculations and nonequilibrium Green＇s function technique, we study elastic transport properties of crossed graphene nanoribbons. The results show that the electronic transport properties of molecular junctions can be modulated by doped atoms. Negative differential resistance （NDR） behaviour can be observed in a certain bias region, when crossed graphene nanoribbons are doped with nitrogen atoms at the shoulder, but it cannot be observed for pristine crossed graphene nanoribbons at low biases. A mechanism for the negative differential resistance behaviour is suggested.展开更多
In the work,we successfully explore a two-step hydrothermal method for scalable synthesis of the hybrid sodium titanate(NaTi_(8)O_(13)/NaTiO_(2))nanoribbons well in-situ formed on the multi-layered MXeneTi_(3)C_(2)(de...In the work,we successfully explore a two-step hydrothermal method for scalable synthesis of the hybrid sodium titanate(NaTi_(8)O_(13)/NaTiO_(2))nanoribbons well in-situ formed on the multi-layered MXeneTi_(3)C_(2)(designed as NTO/Ti_(3)C_(2)).Benefiting from the inherent structural and componential superiorities,the resulted NTO/Ti3C2 composite exhibits long-duration cycling stability and superior rate behaviors when evaluated as a hybrid anode for advanced SIBs,which delivers a reversible and stable capacity of^82 mAh/g even after 1900 cycles at 2000 mA/g for SIBs.展开更多
The effect of Cd impurity on the electronic structure and magnetic properties of hydrogen-terminated AlN nanoribbons with zigzag edges （ZAINNRs） was in- vestigate using the band structure results obtained through th...The effect of Cd impurity on the electronic structure and magnetic properties of hydrogen-terminated AlN nanoribbons with zigzag edges （ZAINNRs） was in- vestigate using the band structure results obtained through the full potential linearized augmented plane wave （FP- LAPW） method within the density functional theory （DFT）. The exchange correlation potential was treated by the generalized gradient approximation within the Perdew scheme. The calculated results show that the H-terminated zigzag AlN nanoribbon is semiconducting and nonmag- netic material with a direct band gap of about 2.78 eV, while the Cd-doped H-terminated ZAlNNR structures show complete （100 %） spin polarization very close to the Fermi level, which will result in spin-anisotropic transport. The charge transport is totally dominated by Cd spin down electrons in the H-terminated ZAlNNR. These results suggest potential applications for the development of using the A1N nanoribbons in nanoelectronics and magnetoelec-tronic devices as a base.展开更多
We investigate the spin-dependent electron transport in single and double normal/ferromagnetic/normal zigzag graphene nanoribbon （NG/FG/NG） junctions. The ferromagnetism in the FG region originates from the spontane...We investigate the spin-dependent electron transport in single and double normal/ferromagnetic/normal zigzag graphene nanoribbon （NG/FG/NG） junctions. The ferromagnetism in the FG region originates from the spontaneous magnetization of the zigzag graphene nanoribbon. It is shown that when the zigzag-chain number of the ribbon is even and only a single transverse mode is actived, the single NG/FG/NG junction can act as a spin polarizer and/or a spin analyzer because of the valley selection rule and the spin-exchange field in the FG, while the double NG/FG/NG/FG/NG junction exhibits a quantum switching effect, in which the on and the off states switch rapidly by varying the cross angle between two FG magnetizations. Our findings may shed light on the application of magnetized graphene nanoribbons to spintronics devices.展开更多
We have performed density-functional calculations of the transport properties of the zigzag graphene nanoribbon （ZGNR） adsorbed with a single iron atom. Two adsorption configurations are considered, i.e., iron adsor...We have performed density-functional calculations of the transport properties of the zigzag graphene nanoribbon （ZGNR） adsorbed with a single iron atom. Two adsorption configurations are considered, i.e., iron adsorbed on the edge and on the interior of the nanoribbon. The results show that the transport features of the two configurations are similar. However, the transport properties are modified due to the scattering effects induced by coupling of the ZGNR band states to the localized 3d-orbital state of the iron atom. More importantly, one can find that several dips appear in the transmission curve, which is closely related to the above mentioned coupling. We expect that our results will have potential applications in graphene-based spintronic devices,展开更多
Using a tight binding transfer matrix method, we calculate the complex band structure of armchair graphene nanoribbons. The real part of the complex band structure calculated by the transfer matrix method fits well wi...Using a tight binding transfer matrix method, we calculate the complex band structure of armchair graphene nanoribbons. The real part of the complex band structure calculated by the transfer matrix method fits well with the bulk band structure calculated by a Hermitian matrix. The complex band structure gives extra information on carrier＇s decay behaviour. The imaginary loop connects the conduction and valence band, and can profoundly affect the characteristics of nanoscale electronic device made with graphene nanoribbons. In this work, the complex band structure calculation includes not only the first nearest neighbour interaction, but also the effects of edge bond relaxation and the third nearest neighbour interaction. The band gap is classified into three classes. Due to the edge bond relaxation and the third nearest neighbour interaction term, it opens a band gap for N = 3M- 1. The band gap is almost unchanged for N =3M ＋ 1, but decreased for N = 3M. The maximum imaginary wave vector length provides additional information about the electrical characteristics of graphene nanoribbons, and is also classified into three classes.展开更多
Armchair graphene nanoribbons with different proportions of edge oxygen atoms are analyzed in this study using the crystal orbital method,which is based on density functional theory.Although buckled edges are present,...Armchair graphene nanoribbons with different proportions of edge oxygen atoms are analyzed in this study using the crystal orbital method,which is based on density functional theory.Although buckled edges are present,all the nanoribbons are energetically favorable.Unlike the adjacent edge oxygen atoms,the isolated edge oxygen atoms cause semiconductor-metal transitions by introducing edge states.For graphene nanoribbons with all oxygen atoms on the edges,band gap and carrier mobility vary with ribbon width.Furthermore,this behavior is different from that of hydrogen-passivated graphene nanoribbons because of different effective widths,which are pictorially presented with crystal orbitals.The carrier mobilities are as 18%~65% magnitude as those of hydrogen-passivated nanoribbons and are of the order of 10^3 cm^2·V^-1·s^-1.展开更多
基金supported by the National Natural Science Foundation of China(No.52475216)the Guangdong Basic and Applied Basic Research Foundation(No.2023A1515240030)+2 种基金the Natural Science Foundation of Shaanxi Province(No.2024RSCXTD-62)the Research Fund of the State Key Laboratory of Solidification Processing(NPU)(No.2022-QZ-04)We would like to thank the Analytical&Testing Center of Northwestern Polytechnical University and the Shaanxi Materials Analysis and Research Center.
文摘The synergy between corrosion protection and wear resistance is an effective strategy for the development of multifunctional coating to withstand complex working conditions.This study reports an epoxy resin coating filled with benzotriazole loaded metal-organic frameworks(BTA-MOFs)functionalized graphene oxide nanoribbons(GONR)that exhibit active anti-corrosion,act as a barrier to corrosive ion,and enhance wear resistance.The GONR@BTA-MOFs composite is synthesized through chemically etching multi-walled carbon nanotubes and subsequent electrostatic self-assembly corrosion inhibitors loaded MOFs onto the GONR.The composite demonstrates improved compatibility with epoxy resins compared to carbon nanotubes.The anti-corrosion performance of the composite coating is investigated using electrochemical impedance spectroscopy.After immersing in a 3.5 wt.%NaCl solution for 25 d,the alternating current impedance of the composite coating is three orders of magnitude higher than that of pure epoxy resin.Simultaneously,the controlled release of the corrosion inhibitor retards the deterioration of the coating after localized damage occurrence,which functions as active corrosion protection.The GONR@BTA-MOFs/EP composite coating exhibits the highest corrosion potential of-0.188 V and the lowest corrosion current of 3.162×10^(−9)A cm^(−2)in the Tafel test.Tribological studies reveal a reduction in the friction coefficient from 0.62 to 0.08 after incorporating GONR@BTA-MOFs in the coating,with the wear volume being seven times lower than that of pure epoxy resin.The excellent lubrication effect of the nanomaterials reduces the coefficient of friction of the coating,thereby improving the abrasion resistance of the coating.The synergy between the self-lubrication of the two-dimensional layered fillers and the corrosion resistance of the smart inhibitor containers suggests a promising strategy for enhancing the performance of epoxy resins under complex working conditions.
基金support of this research by the National Natural Science Foundation of China(Nos.22202171,21922202,and 22272146)the Natural Science Foundation of Jiangsu Basic Research Program(No.BK20220559)+1 种基金the Natural Science Foundation of the Higher Education Institutions of Jiangsu Province(No.22KJD150009)the Jiangsu Specially-Appointed Professor Plan(Z.Xi)from the Jiangsu Education Department。
文摘Rational tuning of chiral nanostructures of supramolecular assemblies as catalysts and investigating their chiral morphology-enantioselectivity dependence is rarely reported. Herein, we report a series of supramolecular M/P-helical nanoribbons(HNs) assembled from the chiral L/D-glutamate-based amphiphiles(L/D-Glu C16) and Cu(Ⅱ) ions, with their helical screw pitches adjusted from 217 nm to 104 nm through the facile regulation of their water/organic solvent assembly environment. They were then used as ideal models to reveal the chiral morphology-enantioselectivity relationship by catalyzing the asymmetric Diels-Alder reaction. Better enantioselectivity was achieved with more twist morphology. Experimental evidences of stronger chiral transfer effect from the supramolecular HNs with more twist to the aza-chalcone as reactant were obtained to understand such dependence. Our study demonstrates a new perspective for designing supramolecular catalysts with higher enantioselectivity.
基金supported by the Key Projects of Department of Education of Hunan Province,China(Grant No.21A0167)the Natural Science Foundation of Hunan Province,China(Grant No.2019JJ40532)the Talent Introducing Foundation of Central South University of Forestry and Technology(Grant No.104-0160)。
文摘In two-dimensional bilayer systems,twist-angle-dependent electronic and thermoelectric properties have garnered significant scientific interest in recent years.In this work,based on a combination of density functional theory and nonequilibrium Green’s function method,we explore the electronic and thermoelectric properties in blue-phosphorene nanoribbon-based heterojunction(BPNRHJ)with and without blue-phosphorene nanoribbon(BPNR)stack.Our calculations find that the electronic conductance and power factor can be strongly enhanced by the BPNR stack,and their enhancements can be further observed with the twist between the layers.The main reason for this is the electronic hybridization between the layers can provide new transport channels,and the twist can modulate the strength of interlayer electronic hybridization,resulting in extremely violent fluctuations in electron transmission and hence an enhanced power factor.While the phonon thermal conductance exhibits very low dependence on the layer stack and twist.Combining these factors,our results reveal that the thermoelectric performance can be greatly modulated and enhanced in twist bilayer BPNRHJ:the figure of merit will be over 2.5 in 4-4-ZBPNR@ZGNR-AA-8.8∘at 500 K.
基金supported by National Natural Science Foundation of China(Nos.22372148,22572173,22578404,22478345,22408333,22308330 and 22278369)Zhejiang Provincial Natural Science Foundation of China(Nos.LR24B060001,LZ25B060002 and LQ23B030010).
文摘The electrochemical upgrading of polyethylene terephthalate(PET)plastics represents a highly promising strategy for achieving high-value utilization of waste resources,and its efficiency is highly related to identify active electrocatalysts for PET-derived ethylene glycol oxidation reaction(EGOR).In this work,atomically thin high-entropy PdPtRhFeCuMo metallene nanoribbons(PdPtRhFeCuMo HMRs)have been synthesized and served as high-performance catalysts for electro-reforming PET plastic,which possess a high current density of 180 mA cm^(-2) at a low potential of 0.9 V for EGOR,with excellent Faraday efficiency(FE)of 96.81%for highly efficient and selective conversion of EG into high-value-added glycolic acid(GA).Experimental and theoretical results reveal that the multi-metallic synergistic effect of PdPtRhFeCuMo HMRs effectively modulates adsorption behavior of intermediates and reduce the EGOR energy barrier,thus promoting the selective EG-to-GA conversion.This study proposes the reasonable design of high-entropy metallene nanoribbons for the electrochemical upgrading of PET plastics to high-value C2 products.
基金financially supported by the National Natural Science Foundation of China(Nos.52222106,52371171,51971008,and 52121001)the National Key R&D Program of China(No.2021YBF3501304)the Fundamental Research Funds for the Central Universities.The authors acknowledge the facilities and the scientific and technical assistance of the Analysis&Testing Center,Beihang University.
文摘Transition metal carbides(MXenes)used as electromagnetic wave absorption materials face two critical challenges:impedance mismatch caused by high conductivity and the easy restacking and agglomeration of ultrathin nanosheets.To address these issues,this study proposes the construction of an S/N co-doped MXene nanoribbon/nanosheet composite structure.An alkali-assisted chemical scissor strategy was used to successfully prepare a nanoribbon/nanosheet hybrid,which effectively suppressed nanosheet stacking and significantly increased the number of active interfaces and defect sites.By controlling the doping temperature,the doping configurations of S and N in MXenes can be precisely regulated,including lattice substitution(LS),functional group substitution(FS),and surface absorption(SA).With increasing doping temperature,the configuration of S/N dopants evolves from a combination of FS-type N and LS-type S to a coexistence of SA-and LS-type species.The former synergistically enhances conductive loss and polarization loss,whereas the latter suppresses electron transport and consequently reduces the complex permittivity of the material.The optimized composite exhibited considerably improved comprehensive electromagnetic wave-absorption performance at a low filler loading(10 wt%)and thin thickness(1.26 mm),achieving a minimum reflection loss(RLmin)of-53.77 dB and an effective absorption bandwidth(EAB)of 4.51 GHz.This work not only clarifies the regulatory mechanism of doping configurations on high-frequency electromagnetic properties but also provides a theoretical foundation for the rational design of high-performance MXene-based electromagnetic wave absorbing materials.
基金Project supported by National Science and Technology Program-International Collaborative Research Project (2010DFA51920)
文摘The novel A1-5Ti-IB-1RE nanoribbons were synthesized by melt-spinning. The microstructure showed that the A1-5Ti- 1B-1RE nanoribbon consisted of granular-like TiB2 and core-shell-like TiA13/Ti2A120Ce. The A1-5Ti-IB-1RE nanoribbon could give rise to the excellent refining effect on as-cast A356 alloys. The refining efficiency and formation mechanism of A1-5Ti-IB-IRE nanoribbons were investigated. In accordance with the experimental results, it could be seen that the A1-5Ti-IB-1RE nanoribbon could maintain the refining effect after 60 min of holding. Additionally, owing to the addition of A1-5Ti-IB-1RE nanoribbon, the mechanical properties of A356 alloys could be enhanced significantly.
基金supported by the National Natural Science Foundation of China (Nos. 21306060, 21573083)the Program for New Century Excellent Talents in University of Ministry o Education of China (No. NCET-13-0237)+2 种基金the Doctoral Fund o Ministry of Education of China (No. 20130142120039)the Fundamental Research Funds for the Central University (Nos 2013TS136, 2014YQ009)the Center for Functional Nanomaterials, Brookhaven National Laboratory, which is supported by the U.S. Department of Energy, Office of Basic Energy Sciences (No. DE-SC0012704)
文摘In the present work, we report nitrogen and phosphorus co-doped 3-D structured carbon nanotube intercalated graphene nanoribbon composite. The graphene nanoribbons are prepared via partial exfoliation of multi-walled carbon nanotubes. In the graphene nanoribbons/CNTs composite, carbon nanotubes play a role of skeleton and support the exfoliated graphene nanoribbons to form the stereo structure. After high temperature heat-treatment with ammonium dihydrogen phosphate, the unique structure reserves both the properties of carbon nanotube and graphene, exhibiting excellent catalytic performance for the ORR with excellent onset and half-wave potential, which is similar to commercial Pt/C electrocatalysts.
基金supported by the Science and Technology Program of Hunan Province,China (Grant No.2010DFJ411)the Natural Science Foundation of Hunan Province,China (Grant No.11JJ4001)the Fundamental Research Funds for the Central Universities,China (Grant No.201012200053)
文摘By using the first-principles calculations, the electronic properties of graphene nanoribbon （GNR） doped by boron/nitrogen （B/N） bonded pair are investigated. It is found that B/N bonded pair tends to be doped at the edges of GNR and B/N pair doping in GNR is easier to carry out than single B doping and unbonded B/N co-doping in GNR. The electronic structure of GNR doped by B/N pair is very sensitive to doping site besides the ribbon width and chirality. Moreover, B/N pair doping can selectively adjust the energy gap of armchair GNR and can induce the semimetal-semiconductor transmission for zigzag GNR. This fact may lead to a possible method for energy band engineering of GNRs and benefit the design of graphene electronic device.
基金This work was partially supported by the National Natural Science Foundation of China （No.20903003 and No.21273208）, the Anhui Provincial Natural Science Foundation （No.1408085QB26）, the China Postdoctoral Science Foundation （No.2012M511409）, the Supercomputer Center of Chinese Academy of Sciences, and University of Science and Technology of China and Shanghai Supercomputer Centers.
文摘We explore the electronic and transport properties of zigzag graphene nanoribbons （GNRs） with nitrogen-vacancy defects by performing fully self-consistent spin-polarized density functional theory calculations combined with non-equilibrium Green＇s function technique. We observe robust negative di erential resistance （NDR） effect in all examined molecular junctions. Through analyzing the calculated electronic structures and the bias-dependent transmission coefficients, we find that the narrow density of states of electrodes and the bias-dependent effective coupling between the central molecular orbitals and the electrode subbands are responsible for the observed NDR phenomenon. In addition, the obvious di erence of the transmission spectra of two spin channels is observed in some bias ranges, which leads to the near perfect spin-filtering effect. These theoretical findings imply that GNRs with nitrogenvacancy defects hold great potential for building molecular devices.
基金Project supported by the Major Research Plan from the Ministry of Science and Technology of China(Grant No.2011CB921900)the China Postdoctoral Science Foundation(Grant Nos.20090460145 and 201003009)+2 种基金the Fundamental Research Funds for the Central Universities of China(Grant No.201012200053)the Science and Technology Program of Hunan Province of China (Grant No.2010DFJ411)the Science Development Foundation of Central South University,China(Grant Nos.08SDF02 and 09SDF09)
文摘A biosensor device, built from graphene nanoribbons （GNRs） with nanopores, was designed and studied by first- principles quantum transport simulation. We have demonstrated the intrinsic transport properties of the device and the effect of different nucleobases on device properties when they are located in the nanopores of GNRs. It was found that the device＇s current changes remarkably with the species of nucleobases, which originates from their different chemical compositions and coupling strengths with GNRs. In addition, our first-principles results clearly reveal that the distinguished ability of a device＇s current depends on the position of the pore to some extent. These results may present a new way to read off the nucleobases sequence of a single-stranded DNA （ssDNA） molecule by such GNRs-based device with designed nanopores
基金supported by a grant from the National Research Foundation(NRF)funded by the Korean government(NRF-2015M3A9C7030091 and NRF-2015R1C1A1A02037047)
文摘A sharply transected spinal cord has been shown to be fused under the accelerating influence of membrane fusogens such as polyethylene glycol （PEG） （GEMINI protocol）. Previous work provided evidence that this is in fact possible. Other fusogens might improve current results. In this study, we aimed to assess the effects of PEGylated graphene nanoribons （PEG-GNR, and called ＂TexasPEG＂ when prepared as lwt% dispersion in PEG600） versus placebo （saline） on locomotor function recovery and cellular level in a rat model of spinal cord transection at lumbar segment 1 （L1） level. In vivo and in vitro experiments （n -- 10 per experiment） were designed. In the in vivo experiment, all rats were submitted to full spinal cord transection at L1 level. Five weeks later, behavioral assessment was performed using the Basso Beattie Bresnahan （BBB） locomotor rating scale. Immunohistochemical staining with neuron marker neurofilament 200 （NF200） antibody and astrocyt- ic scar marker glial fibrillary acidic protein （GFAP） was also performed in the injured spinal cord. In the in vitro experiment, the effects of TexasPEG application for 72 hours on the neurite outgrowth of SH-SYSY cells were observed under the inverted microscope. Results of both in vivo and in vitro experiments suggest that TexasPEG reduces the formation of glial scars, promotes the regeneration of neurites, and thereby contributes to the recovery of locomotor function of a rat model of spinal cord transfection.
基金supported by the National Natural Science Foundation of China(Grant Nos.10834012 and 11374342)National Key Basic Research and Development Program of China(Grant No.2009CB930700)the Knowledge Innovation Foundation of the Chinese Academy of Sciences(Grant No.KJCX2-YW-W35)
文摘We present a study of electronic properties of zigzag graphene nanoribbons （ZGNRs） substitutionally doped with nitrogen atoms at a single edge by first principle calculations. We find that the two edge states near the Fermi level sepa- rate due to the asymmetric nitrogen-doping. The ground states of these systems become ferromagnetic because the local magnetic moments along the undoped edges remain and those along the doped edges are suppressed. By controlling the charge-doping level, the magnetic moments of the whole ribbons are modulated. Proper charge doping leads to interest- ing half-metallic and single-edge conducting ribbons which would be helpful for designing graphene-nanoribbon-based spintronic devices in the future.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11574080 and 91833302)。
文摘We investigate the electronic and transport properties of one-dimensional armchair phosphorene nanoribbons(APNRs) containing atomic vacancies with different distributions and concentrations using ab initio density functional calculations. It is found that the atomic vacancies are easier to form and detain at the edge region rather than a random distribution through analyzing formation energy and diffusion barrier. The highly local defect states are generated at the vicinity of the Fermi level, and emerge a deep-to-shallow transformation as the width increases after introducing vacancies in APNRs.Moreover, the electrical transport of APNRs with vacancies is enhanced compared to that of the perfect counterparts. Our results provide a theoretical guidance for the further research and applications of PNRs through defect engineering.
基金supported by the National Natural Science Foundation of China (Grant Nos.10325415 and 50504017)the Natural Science Foundation of Hunan Province,China (Grant No.07JJ3102)the Science Develop Foundation of Central South University,China (Grant Nos.08SDF02 and 09SDF09)
文摘By using first-principles calculations and nonequilibrium Green＇s function technique, we study elastic transport properties of crossed graphene nanoribbons. The results show that the electronic transport properties of molecular junctions can be modulated by doped atoms. Negative differential resistance （NDR） behaviour can be observed in a certain bias region, when crossed graphene nanoribbons are doped with nitrogen atoms at the shoulder, but it cannot be observed for pristine crossed graphene nanoribbons at low biases. A mechanism for the negative differential resistance behaviour is suggested.
基金financial support from National Natural Science Foundation of China(Nos.51772127and 51772131)Taishan Scholars(No.ts201712050)+1 种基金Major Program of Shandong Province Natural Science Foundation(No.ZR2018ZB0317)Collaborative Innovation Center of Technology and Equipment for Biological Diagnosis and Therapy in Universities of Shandong。
文摘In the work,we successfully explore a two-step hydrothermal method for scalable synthesis of the hybrid sodium titanate(NaTi_(8)O_(13)/NaTiO_(2))nanoribbons well in-situ formed on the multi-layered MXeneTi_(3)C_(2)(designed as NTO/Ti_(3)C_(2)).Benefiting from the inherent structural and componential superiorities,the resulted NTO/Ti3C2 composite exhibits long-duration cycling stability and superior rate behaviors when evaluated as a hybrid anode for advanced SIBs,which delivers a reversible and stable capacity of^82 mAh/g even after 1900 cycles at 2000 mA/g for SIBs.
基金financially supported by the Research of the Ayatollah Alozma Boroujerdi University(No. 92-1012)
文摘The effect of Cd impurity on the electronic structure and magnetic properties of hydrogen-terminated AlN nanoribbons with zigzag edges （ZAINNRs） was in- vestigate using the band structure results obtained through the full potential linearized augmented plane wave （FP- LAPW） method within the density functional theory （DFT）. The exchange correlation potential was treated by the generalized gradient approximation within the Perdew scheme. The calculated results show that the H-terminated zigzag AlN nanoribbon is semiconducting and nonmag- netic material with a direct band gap of about 2.78 eV, while the Cd-doped H-terminated ZAlNNR structures show complete （100 %） spin polarization very close to the Fermi level, which will result in spin-anisotropic transport. The charge transport is totally dominated by Cd spin down electrons in the H-terminated ZAlNNR. These results suggest potential applications for the development of using the A1N nanoribbons in nanoelectronics and magnetoelec-tronic devices as a base.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.110704032 and 110704033)the Natural Science Foundation of Jiangsu Province,China(Grant No.BK2010416)the National Basic Research Program of China(Grant No.2009CB945504)
文摘We investigate the spin-dependent electron transport in single and double normal/ferromagnetic/normal zigzag graphene nanoribbon （NG/FG/NG） junctions. The ferromagnetism in the FG region originates from the spontaneous magnetization of the zigzag graphene nanoribbon. It is shown that when the zigzag-chain number of the ribbon is even and only a single transverse mode is actived, the single NG/FG/NG junction can act as a spin polarizer and/or a spin analyzer because of the valley selection rule and the spin-exchange field in the FG, while the double NG/FG/NG/FG/NG junction exhibits a quantum switching effect, in which the on and the off states switch rapidly by varying the cross angle between two FG magnetizations. Our findings may shed light on the application of magnetized graphene nanoribbons to spintronics devices.
基金supported by the National Natural Science Foundation of China(Grant Nos.11374162 and 51032002)the Key Project of the National High Technology Research and Development Program of China(Grant No.2011AA050526)
文摘We have performed density-functional calculations of the transport properties of the zigzag graphene nanoribbon （ZGNR） adsorbed with a single iron atom. Two adsorption configurations are considered, i.e., iron adsorbed on the edge and on the interior of the nanoribbon. The results show that the transport features of the two configurations are similar. However, the transport properties are modified due to the scattering effects induced by coupling of the ZGNR band states to the localized 3d-orbital state of the iron atom. More importantly, one can find that several dips appear in the transmission curve, which is closely related to the above mentioned coupling. We expect that our results will have potential applications in graphene-based spintronic devices,
基金Project supported by the Fundamental Research Funds for the Central Universities (Grant No. YWF-10-02-040)
文摘Using a tight binding transfer matrix method, we calculate the complex band structure of armchair graphene nanoribbons. The real part of the complex band structure calculated by the transfer matrix method fits well with the bulk band structure calculated by a Hermitian matrix. The complex band structure gives extra information on carrier＇s decay behaviour. The imaginary loop connects the conduction and valence band, and can profoundly affect the characteristics of nanoscale electronic device made with graphene nanoribbons. In this work, the complex band structure calculation includes not only the first nearest neighbour interaction, but also the effects of edge bond relaxation and the third nearest neighbour interaction. The band gap is classified into three classes. Due to the edge bond relaxation and the third nearest neighbour interaction term, it opens a band gap for N = 3M- 1. The band gap is almost unchanged for N =3M ＋ 1, but decreased for N = 3M. The maximum imaginary wave vector length provides additional information about the electrical characteristics of graphene nanoribbons, and is also classified into three classes.
基金supported by the National Natural Science Foundation of China(No.21203127)the Beijing Higher Education Young Elite Teacher Project(YETP1629)the Scientific Research Base Development Program of the Beijing Municipal Commission of Education
文摘Armchair graphene nanoribbons with different proportions of edge oxygen atoms are analyzed in this study using the crystal orbital method,which is based on density functional theory.Although buckled edges are present,all the nanoribbons are energetically favorable.Unlike the adjacent edge oxygen atoms,the isolated edge oxygen atoms cause semiconductor-metal transitions by introducing edge states.For graphene nanoribbons with all oxygen atoms on the edges,band gap and carrier mobility vary with ribbon width.Furthermore,this behavior is different from that of hydrogen-passivated graphene nanoribbons because of different effective widths,which are pictorially presented with crystal orbitals.The carrier mobilities are as 18%~65% magnitude as those of hydrogen-passivated nanoribbons and are of the order of 10^3 cm^2·V^-1·s^-1.
