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Synthesis and Crystal Structure of 1,2Bis(2-benzimidazolyl) benzene 被引量:8
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作者 WANGZhuo-Yuan WANGLi-Ge 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2005年第1期2-2,共1页
The title compound C6H4(C7H5N2)2 was prepared by the condensation of o-phenyl- enediamine with o-phthalic acid and characterized by elemental analysis, IR, UV and H NMR 1 spectra, and its stru... The title compound C6H4(C7H5N2)2 was prepared by the condensation of o-phenyl- enediamine with o-phthalic acid and characterized by elemental analysis, IR, UV and H NMR 1 spectra, and its structure was determined by single-crystal X-ray diffraction. The crystal belongs to orthorhombic system, space group Pbcn with a = 17.928(8), b = 8.828(4), c = 9.752(4)?, Z = 4, V = 1543.4(12) ?3, Dc = 1.336 g/cm3, Mr = 310.35, λ(MoKα) = 0.71073 ?, μ = 0.082 mm-1, F(000) = 648, R = 0.0405 and wR = 0.1092. A total of 1693 unique reflections were collected, of which 1319 with I > 2σ(I) were observed. It is shown that the compound molecule belongs to C2 point group. A one-dimensional chain structure was formed by the intermolecular hydrogen bonds (N(2)–H… N(1)). 展开更多
关键词 bis(2-benzimidazolyl)benzene synthesis crystal structure
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Syntheses, Structures and Herbicidal Activity of Bis(5-R-2-hydroxybenzylidene) Thiocarbohydrazide Monobutyltin Complexes [R: H(T1), Me(T2)] 被引量:3
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作者 FENG Yong-Lan ZHANG Fu-Xing KUANG Dai-Zhi 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2019年第5期719-726,668,共9页
The 1,5-disubstituted thiocarbohydrazide ligands were prepared by the condensation of thiocarbohydrazide with salicylaldehyde and 5-methylsalicylaldehyde, respectively. The butyltin complexes,[(5-R-2-hydroxy)ArCH=NNH]... The 1,5-disubstituted thiocarbohydrazide ligands were prepared by the condensation of thiocarbohydrazide with salicylaldehyde and 5-methylsalicylaldehyde, respectively. The butyltin complexes,[(5-R-2-hydroxy)ArCH=NNH]2 CS(n-BuSnCl)2, R = H(T1);R = Me(T2), based on the1,5-disubstituted thiocarbohydrazide were obtained by microwave-assisted solvothermal reaction of n-butyltintrichloride precursor with the ligands in methanol environments, which have been structurally characterized by elemental analysis, IR and(1 H, 13 C) NMR spectra. The crystals belong to monoclinic system, space groups C2/c(T1) and Pc(T2), respectively. The Sn atom is six-coordinated with distorted octahedral geometry by O, N and S atoms from ligand, C atom of butyl and two Cl atoms. In the crystal, complex T1 forms three-dimensional supramolecular assembly mediated by noncovalent interactions such as C–H···Cl and π-stacking interactions.Similarly, T2 forms an interesting two-dimensional supramolecular structure by noncovalent interactions(e.g. C–H×××Cl and N–H×××Cl) of one-dimensional band-like chain. These ligands and its butyltin complexes have growth effect on the target plants, such as Portulaca oleracea L.,Amaranthus spinosus L., Cassia tora L., Brassica campestris L. ssp. chinensis var. utilis Tsen et Lee and Amaranthus tricolor L. The ligand L1 has a good inhibitory effect on the growth of Cassia tora L., and complex T2 has selective inhibition on the growth of Portulaca oleracea L. and Amaranthus tricolor L., which can be used as a candidate compound for Cassia tora L., Portulaca oleracea L.and Amaranthus tricolor L. herbicide. 展开更多
关键词 bis(2-hydroxybenzylidene)thiocarbohydrazide BUTYLTIN microwave SOLVOTHERMAL synthesis crystal structure herbicidal activity
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Use of Ultrasound and Microwave Irradiation for Clean and Efficient Synthesis of 3,3’-(Arylmethylene)bis (2-hydroxynaphthalene-1,4-dione) Derivatives 被引量:2
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作者 Aldo S. de Oliveira Luana C. Llanes +2 位作者 Ricardo J. Nunes Rosendo A. Yunes Inês M. C. Brighente 《Green and Sustainable Chemistry》 2014年第4期177-184,共8页
Nine 3,3’-(arylmethylene)bis(2-hydroxynaphthalene-1,4-dione) derivatives were synthesized through the reaction between 2-hydroxy-1,4-naphthalen-1,4-dione and different aromatic alde-hydes in water applying ultrasonic... Nine 3,3’-(arylmethylene)bis(2-hydroxynaphthalene-1,4-dione) derivatives were synthesized through the reaction between 2-hydroxy-1,4-naphthalen-1,4-dione and different aromatic alde-hydes in water applying ultrasonic irradiation for 5 min at room temperature and microwave irradiation for 15 min at 70°;C. Two of the nine derivatives, compounds 3-e and 3-i, obtained from 3-bromo-hydroxybenzaldehyde and 5-methylfuran-2-carbaldehyde, respectively, are previously unpublished. The structures of all compounds were established on the basis of their spectral data and mass analysis. The attractive features of this synthesis protocol include mild conditions, high atom-economy and excellent yields with the elimination of water as the only by-product. 展开更多
关键词 2-Hydroxy-1 4-naphthoquinone 3 3’-(Arylmethylene)bis(2-hydroxynaphthalene-1 4-dione) DERIVATIVES Green Chemistry
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Peculiarities of Ethylene Polymerization Reactions with Bis(imino)pyridyl Complexes of CoCl_(2) and FeCl_(2) 被引量:1
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作者 Laura A.Rishina Yury V.Kissin +3 位作者 Svetlana S.Lalayan Artem A.Antonov Vadim G.Krasheninnikov Alexander A.Gulin 《Chinese Journal of Polymer Science》 SCIE EI CAS CSCD 2024年第4期492-500,共9页
The article describes ethylene polymerization reactions with transition metal catalysts based on complexes of CoCl_(2) and FeCl_(2) with an N,N,N-tridentate ligand 2,6-bis[1-(2,6-dimethylphenylimino)ethyl]pyridine. Th... The article describes ethylene polymerization reactions with transition metal catalysts based on complexes of CoCl_(2) and FeCl_(2) with an N,N,N-tridentate ligand 2,6-bis[1-(2,6-dimethylphenylimino)ethyl]pyridine. The complexes are converted into polymerization catalysts by reacting them either with polymethylalumoxane (MAO) or with a combination of Al(C2H5)2Cl and Mg(C4H9)2 at an [Al]:[Mg] ratio of ~3. Both MAO-activated complexes readily polymerize ethylene at 35 ℃ with the formation of linear, low molecular weight polymers with a narrow molecular weight distribution. The same complexes, when activated with the Al(C2H5)2Cl-Mg(C4H9)2 combination, form multi-center catalysts and generate polyethylenes with a broad molecular weight distribution. 展开更多
关键词 Ethylene polymerization bis(imino)pyridyl complexes of CoCl_(2)and FeCl_(2) Molecular-weight distribution Polymer chain structure
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Bi/Bi_(2)O_(3)涂层的制备及其在锌金属负极保护中的应用
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作者 哈斯呼 邢艺博 +2 位作者 柳勇 张万红 熊毅 《河南科技大学学报(自然科学版)》 北大核心 2025年第3期26-34,共9页
水系锌离子电池在电池循环过程中负极所发生的枝晶生长以及副反应等一系列问题,导致电池表现出较低的库仑效率以及较短的循环寿命。为解决上述问题,采用刮刀法在锌箔上涂覆Bi/Bi_(2)O_(3)材料,制备了一种高循环稳定性、低成本的Bi/Bi_(2... 水系锌离子电池在电池循环过程中负极所发生的枝晶生长以及副反应等一系列问题,导致电池表现出较低的库仑效率以及较短的循环寿命。为解决上述问题,采用刮刀法在锌箔上涂覆Bi/Bi_(2)O_(3)材料,制备了一种高循环稳定性、低成本的Bi/Bi_(2)O_(3)@Zn锌金属负极。在半电池测试中,Bi/Bi_(2)O_(3)@Zn负极在0.5 mA·cm^(-2)的电流密度下能够稳定循环340圈,平均库仑效率可达98.28%。组装的对称电池在电流密度为1 mA·cm^(-2)、沉积量为1 mAh·cm^(-2)的测试条件下可稳定循环740 h。此外,以钒酸铵为正极组装的全电池也表现出比纯锌负极更优异的循环性能。 展开更多
关键词 锌离子电池 Bi/Bi_(2)O_(3)涂层 负极保护 锌枝晶 副反应
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光学浮区法生长Bi掺杂β-Ga_(2)O_(3)单晶及其光谱性质研究
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作者 杨晓龙 唐慧丽 +5 位作者 张超逸 孙鹏 黄林 陈龙 徐军 刘波 《人工晶体学报》 北大核心 2025年第2期202-211,共10页
超宽禁带半导体β-Ga_(2)O_(3)因出色的光电特性而成为研究的焦点。元素掺杂对β-Ga_(2)O_(3)光谱性质的影响是材料科学领域的一个重要研究方向,具有显著的研究价值和应用前景。本研究通过光学浮区(OFZ)法,在CO_(2)环境中成功生长出β-G... 超宽禁带半导体β-Ga_(2)O_(3)因出色的光电特性而成为研究的焦点。元素掺杂对β-Ga_(2)O_(3)光谱性质的影响是材料科学领域的一个重要研究方向,具有显著的研究价值和应用前景。本研究通过光学浮区(OFZ)法,在CO_(2)环境中成功生长出β-Ga_(2)O_(3)∶6%Bi单晶,并着重研究Bi掺杂β-Ga_(2)O_(3)单晶的光谱性质。利用X射线衍射(XRD)、拉曼光谱、扫描电子显微镜(SEM)结合能量色散X射线光谱(EDS)、X射线光电子能谱(XPS)以透过光谱和荧光光谱等先进的表征技术,对样品的晶体结构、元素组成及光谱性质进行了较全面的测试与分析。实验结果揭示,由于离子半径差异大,Bi离子较难掺入β-Ga_(2)O_(3)晶格,掺入的Bi离子主要替代了GaO_(6)八面体中的Ga离子位置。与非故意掺杂β-Ga_(2)O_(3)相比,Bi掺杂β-Ga_(2)O_(3)单晶在红外区域的透射率降低,载流子浓度增加;荧光发射光谱强度降低,荧光衰减时间缩短。这些发现不仅深化了对Bi掺杂β-Ga_(2)O_(3)单晶光谱性质的理解,而且为该材料在闪烁和辐射探测等领域的应用提供了技术启示。 展开更多
关键词 Bi掺杂β-Ga_(2)O_(3) 光学浮区法 晶体生长 拉曼光谱 光谱特性 发射光谱强度 荧光衰减时间
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Bis(2-butoxyethyl) Phthalate Delays Puberty Onset by Increasing Oxidative Stress and Apoptosis in Leydig Cells in Rats
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作者 LIU Miao Qing CHEN Hai Qiong +8 位作者 DAI Hai Peng LI Jing Jing TIAN Fu Hong WANG Yi Yan CHEN Cong De LI Xiao Heng LI Jun Wei LI Zhong Rong GE Ren Shan 《Biomedical and Environmental Sciences》 SCIE CAS CSCD 2023年第1期60-75,共16页
Objective This study investigated the effects of bis(2-butoxyethyl) phthalate(BBOP) on the onset of male puberty by affecting Leydig cell development in rats.Methods Thirty 35-day-old male Sprague-Dawley rats were ran... Objective This study investigated the effects of bis(2-butoxyethyl) phthalate(BBOP) on the onset of male puberty by affecting Leydig cell development in rats.Methods Thirty 35-day-old male Sprague-Dawley rats were randomly allocated to five groups mg/kg bw per day that were gavaged for 21 days with BBOP at 0, 10, 100, 250, or 500 mg/kg bw per day. The hormone profiles;Leydig cell morphological metrics;mRNA and protein levels;oxidative stress;and AKT,mTOR, ERK1/2, and GSK3β pathways were assessed.Results BBOP at 250 and/or 500 mg/kg bw per day decreased serum testosterone, luteinizing hormone, and follicle-stimulating hormone levels mg/kg bw per day(P < 0.05). BBOP at 500 mg/kg bw per day decreased Leydig cell number mg/kg bw per day and downregulated Cyp11a1, Insl3, Hsd11b1,and Dhh in the testes, and Lhb and Fshb mRNAs in the pituitary gland(P < 0.05). The malondialdehyde content in the testis significantly increased, while Sod1 and Sod2 mRNAs were markedly downregulated, by BBOP treatment at 250–500 mg/kg bw per day(P < 0.05). Furthermore, BBOP at 500mg/kg bw per day decreased AKT1/AKT2, mTOR, and ERK1/2 phosphorylation, and GSK3β and SIRT1levels mg/kg bw per day(P < 0.05). Finally, BBOP at 100 or 500 μmol/L induced ROS and apoptosis in Leydig cells after 24 h of treatment in vitro(P < 0.05).Conclusion BBOP delays puberty onset by increasing oxidative stress and apoptosis in Leydig cells in rats.The graphical abstract is available on the website www.besjournal.com. 展开更多
关键词 bis(2-butoxyethyl)phthalate Leydig cells Testosterone Oxidative stress Gonadotropin
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Novel Approach to Characterization of Rare Earth Complexation with 1, 5-Bis(2-Hydroxy-5-Chlorphenyl)-3-Cyanoformazan in Presence of Cetyltrimethylammonium Bromide
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作者 郑立新 胡张军 郜洪文 《Journal of Rare Earths》 SCIE EI CAS CSCD 2002年第5期525-532,共8页
The ternary interaction of 1, 5 bis(2 hydroxy 5 chlorphenyl) 3 cyanoformazan (HCPCF) with cetyltrimethylammonium bromide (CTAB) and rare earths (RE: Yb, Dy, Er and Eu) was investigated at pH 9.84 by the microsur... The ternary interaction of 1, 5 bis(2 hydroxy 5 chlorphenyl) 3 cyanoformazan (HCPCF) with cetyltrimethylammonium bromide (CTAB) and rare earths (RE: Yb, Dy, Er and Eu) was investigated at pH 9.84 by the microsurface adsorption spectral correction technique (MSASC). The aggregation of HCPCF on CTAB obeys the Langmuir isothermal adsorption and the interaction of RE with the HCPCF CTAB aggregate was first found to accord with the monolayer binding. The effects of temperature and ionic strength of solution on the aggregations were made. The binary aggregate and the ternary complex were characterized. 展开更多
关键词 rare earths microsurface adsorption spectral correction technique langmuir aggregation cetyltrimethylammonium bromide 1 5 bis(2 hydroxy 5 chlorphenyl) 3 cyanoformazan ternary complex
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Catalytic Effect of Cobalt and Iron Complexes Incorporating Bis(2-aldiminoethyl)amine Ligands on Ethylene Oligomerization
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作者 WANG Mei DAI Dong +2 位作者 ZHU Hong jun WANG Hui SUN Li cheng 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 2003年第2期231-234,共4页
Complexes [MCl 2{CH 3N(CH 2CH 2N[CDS1]CR 1R 2) 2}]((3, M=Co, R 1=H, R 2=Ph ; 4, M=Fe, R 1=H, \{R 2=Ph\}; 5, M=Co, R 1=R 2=Ph) were prepared and characterized by IR spectra and elemental analysis. The combination of ea... Complexes [MCl 2{CH 3N(CH 2CH 2N[CDS1]CR 1R 2) 2}]((3, M=Co, R 1=H, R 2=Ph ; 4, M=Fe, R 1=H, \{R 2=Ph\}; 5, M=Co, R 1=R 2=Ph) were prepared and characterized by IR spectra and elemental analysis. The combination of each of complexes 3-5 with ethylaluminoxane(EAO), respectively, was found to be moderately active for ethylene oligomerization to low carbon olefins. The activity of 113 kg oligomers·mol -1 Co·h -1 for complex 3(100 mol of EAO, 180 ℃ and 1 8 MPa ethylene) was observed with a selectivity of 93% to C 4-10 olefins, of which 96% were linear C4 10 olefins. The catalytic properties of complexes 3-5 were compared with those of analogous P,P coordinated complexes [MCl 2{CH 3N(CH 2CH 2PPh 2) 2}](1, M=Co; 2, \{M=\}Fe). 展开更多
关键词 Cobalt and iron complexes Schiff base bis(2-aldiminoethyl)amine Ethylene oligomerization Low carbon olefin
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Identification of N-Methyl Bis(2-(Alkyloxy-Alkylphosphoryloxy)Ethyl) Amines by LC-HRMS/MS
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作者 Huilan Yu Shilei Liu +2 位作者 Daoming Sun Chengxin Pei Yu Xiang 《American Journal of Analytical Chemistry》 2014年第13期820-827,共8页
N-Methyl bis(2-(alkyloxy-alkylphosphoryloxy)ethyl)amines, which are abbreviated as PNPs, are a series of new skeleton chemicals belonging to schedule 2.B.04 chemicals of Chemical Weapons Convention (CWC). PNPs are imp... N-Methyl bis(2-(alkyloxy-alkylphosphoryloxy)ethyl)amines, which are abbreviated as PNPs, are a series of new skeleton chemicals belonging to schedule 2.B.04 chemicals of Chemical Weapons Convention (CWC). PNPs are important markers of chemical warfare agents because they are structurally relative to both nerve agents and N-mustards. In this study, fragmentation pathways of the most characteristic fragment ions in Q-TOF mass spectrometry were proposed based on the information from accurate mass and secondary fragmentations of product ions scan experiments. Results indicated that the base ion in LC/HRMS was the quasi-molecular ion [M+H]+. In LC-HRMS/MS, it was [M+H-CnH2n+1P(O)(OH)CmH2m+1O]+ fragment ion which was formed by losing an alkyloxy alkylphosphoryloxy group from the quasi-molecular ion. The diagnostic ion m/z84.0814 was identified as [C5H10N]+, which was the group of (CH2=CH)2N+(H)CH3. PNPs have two protonated centers. One is on the N atom, the other is on the O atom (P=O). O-n-propyl PNPs generally exhibited two fragmentation pathways. Firstly, the quasi-molecular ion [M+H]+ lost a propoxy alkylphosphoryloxy group to produce [R1P(OH+)(O-n-C3H7)OCH2CH2N(CH3)CH=CH2]+, which could be fragmented further to produce [C5H10N]+ ion. Secondly, [R1P(OH+)(O-n-C3H7) OCH=CH2]+ ions were produced from [M+H]+ and fragmented further to produce the abundant ions [R1P(OH+)(OH)OCH =CH2]. However, O-isopropyl PNPs characteristically produced weak fragment ions [M+H-C3H6]+, which were presumably formed via loss of CH3CH=CH2 from [M+H]+. Other PNPs showed similar fragmentation pathways as O-n-propyl PNPs. On the summarization of the MS fragmentation pathways of PNPs, LC-HRMS/MS quantitative and qualitative methods were developed and applied to analyze N-Methyl bis(2-(butoxy-methylphosphoryloxy)ethyl]amine in high background organic samples. The analytical results had successfully supported the sample preparation for the 33rd official proficiency test of Organization for Prohibition of Chemical Weapons (OPCW). 展开更多
关键词 Chemical Weapons LC-HRMS/MS N-Methyl bis(2-(Alkyloxy-Alkylphosphoryloxy)Ethyl)Amines Fragmentation Pathways Analysis
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Synthesis and Characterization of Cr(III) &Fe(II) Bis(2-Methoxybenzylidene)Biphenyl-4,4'-Diamine Complexes
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作者 Younis O. Ben Amer Rehab N. El-Daghare +2 位作者 Ahmed N. Hammouda Rashd M. El-Ferjani Fatin M. Elmagbari 《Open Journal of Inorganic Chemistry》 2020年第1期6-14,共9页
Bis(2-methoxybenzylidene)biphenyl-4,4'-diamine Schiff base was prepared by the reaction of benzidine and O-methoxy benzaldehyde 1:2 reaction. Two complexes of this ligand with Cr(III) and Fe(II) were prepared. All... Bis(2-methoxybenzylidene)biphenyl-4,4'-diamine Schiff base was prepared by the reaction of benzidine and O-methoxy benzaldehyde 1:2 reaction. Two complexes of this ligand with Cr(III) and Fe(II) were prepared. All prepared compounds were analysed using elemental analysis, IR, 1H NMR and mass spectroscopy. The formation of proposed structures, including the free ligand and complexes were confirmed. 展开更多
关键词 Schiff Base Complexes Spectroscopy bis(2-Methoxybenzylidene)Biphenyl-4 4'-Diamine
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Bi/TiO_(2)∶Sm^(3+)复合纤维的制备及可见光催化降解抗生素洛美沙星
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作者 李跃军 曹铁平 孙大伟 《硅酸盐通报》 北大核心 2025年第5期1918-1926,共9页
以静电纺丝技术制备TiO_(2)∶Sm^(3+)纳米纤维,结合原位水热法,在葡萄糖酸钠作用下,合成Bi/TiO_(2)∶Sm^(3+)复合纤维。利用XRD和XPS表征样品的物相和组成,利用SEM和TEM观察样品的微观形貌,利用紫外-可见漫反射光谱和瞬态光电流等分析... 以静电纺丝技术制备TiO_(2)∶Sm^(3+)纳米纤维,结合原位水热法,在葡萄糖酸钠作用下,合成Bi/TiO_(2)∶Sm^(3+)复合纤维。利用XRD和XPS表征样品的物相和组成,利用SEM和TEM观察样品的微观形貌,利用紫外-可见漫反射光谱和瞬态光电流等分析样品的光电性能。结果表明,Sm^(3)+进入TiO_(2)晶格,占据Ti^(4+)的位置,造成TiO_(2)晶格膨胀,引起晶格畸变。稀土掺杂引入的晶格缺陷能够提高TiO_(2)的费米能级,增加表面能量壁垒,使光生电子和空穴在表面的复合概率降低;金属Bi通过表面等离子体共振效应,结合稀土元素丰富的能级结构和4f电子跃迁特性,对TiO_(2)进行双重修饰改性,进一步提高了TiO_(2)的光催化活性和稳定性。可见光照5 h,Bi/TiO_(2)∶Sm^(3+)复合纤维对洛美沙星的降解效果最佳,达到97.37%,分别是Sm^(3+)∶TiO_(2)和Bi/TiO_(2)的1.7和1.3倍。 展开更多
关键词 Bi/TiO_(2)∶Sm^(3+)复合纤维 洛美沙星 表面等离子体共振 稀土离子掺杂 可见光催化活性
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鸟巢状Bi/β-Bi_(2)O_(3)异质结的制备及其可见光催化性能 被引量:2
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作者 周慧 杜彬 +4 位作者 杨鹏斌 金党琴 肖伽励 沈明 王升文 《材料研究学报》 EI CAS CSCD 北大核心 2024年第7期549-560,共12页
在葡萄糖酸钠的辅助下用水热法制备鸟巢状含铋前驱体,研究了水热温度和反应物的浓度对其形貌和组成的影响及其生成机理。在150~400℃将前驱体煅烧制备出Bi/β-Bi_(2)O_(3)异质结分等级微纳结构。将前驱体煅烧使其分解生成Bi_(2)O_(3),... 在葡萄糖酸钠的辅助下用水热法制备鸟巢状含铋前驱体,研究了水热温度和反应物的浓度对其形貌和组成的影响及其生成机理。在150~400℃将前驱体煅烧制备出Bi/β-Bi_(2)O_(3)异质结分等级微纳结构。将前驱体煅烧使其分解生成Bi_(2)O_(3),葡萄糖酸生成的碳将Bi^(3+)原位还原为单质Bi。煅烧过程中的相变为:前驱体→Bi/β-Bi_(2)O_(3)(150~280℃)→Bi/β-Bi_(2)O_(3)/α-Bi_(2)O_(3)(300~350℃)→Bi(400℃)。以盐酸左氧氟沙星(LVFH)的降解为探针反应,研究了样品的可见光催化性能。结果表明:在280℃将前驱体煅烧制备的鸟巢状Bi/β-Bi_(2)O_(3)异质结材料具有最好的可见光催化活性,用可见光照射140 min对LVFH降解率达到97.75%。其具有较优异的光催化性能,可归因于鸟巢状分等级结构和原位生成的Bi纳米粒子的SPR效应提高了可见光的吸收并促进了光生载流子的分离。这种Bi/β-Bi_(2)O_(3)异质结光催化剂,还具有良好的可循环使用性能。 展开更多
关键词 复合材料 Bi/β-Bi_(2)O_(3) 可见光催化 葡萄糖酸钠 异质结 盐酸左氧氟沙星
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In、Bi、Sb掺杂SnO_(2)锂化的第一性原理研究 被引量:4
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作者 胡苗 闫共芹 +2 位作者 苏一伦 SAIDOV Anvar 武桐 《有色金属工程》 CAS 北大核心 2023年第4期20-28,101,共10页
采用基于密度泛函理论(DFT)的第一性原理平面波赝势(USPP)法,以In、Bi、Sb掺杂SnO_(2)为主要研究对象,构建了M_(1-x)Sn_(x)O_(2)二维片状材料模型并模拟其锂化过程,获得Li^(+)饱和浓度曲线;构建M_(1-x)Sn_(x)O_(2)三维晶体结构并计算其... 采用基于密度泛函理论(DFT)的第一性原理平面波赝势(USPP)法,以In、Bi、Sb掺杂SnO_(2)为主要研究对象,构建了M_(1-x)Sn_(x)O_(2)二维片状材料模型并模拟其锂化过程,获得Li^(+)饱和浓度曲线;构建M_(1-x)Sn_(x)O_(2)三维晶体结构并计算其能带结构、态密度、分子轨道和布居;使用过渡态搜索(TS search)方法评估了Li^(+)扩散的能垒。结果表明,M_(1-x)Sn_(x)O_(2)锂化至饱和状态时锂浓度分别为Li_(0.47)SnO_(2)、Li_(0.47)In_(0.3)Sn_(0.7)O_(2)、Li_(0.47)Bi_(0.3)Sn_(0.7)O_(2)、Li_(0.59)Sb_(0.3)Sn_(0.7)O_(2);SnO_(2)、In-SnO_(2)、Bi-SnO_(2)、Sb-SnO_(2)的带隙分别为1.23、1.72、1.47、0.23 eV,其中Sb-SnO_(2)态密度在费米能级处脉冲峰的展宽扩大到-2~6 eV,表明Sb原子的掺杂使得原子间的耦合作用增强,带隙减小,轨道范围变大,电子的非局域性变强;掺杂In、Bi、Sb原子后SnO_(2)离子键的键级由0.33分别转变为0.22、0.03、0.02,离子性依次增强,其中Sb-SnO_(2)的离子性最强,Sn—O键强度最低。同样的路径下Li^(+)在SnO_(2)、In-SnO_(2)、Bi-SnO_(2)、Sb-SnO_(2)中扩散所需的最大能量分别为1.1、0.75、1.03、0.56 eV;金属元素Sb掺杂SnO_(2)可有效增强其锂化能力。 展开更多
关键词 In、Bi、Sb掺杂SnO_(2) 电子结构 第一性原理
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高性能新型Mg_(3)(Sb,Bi)_(2)基热电材料的发展现状
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作者 徐晨辉 孔栋 +7 位作者 况志祥 陈卓 马燕 邹富祥 陈昕 胡晓明 冯波 樊希安 《材料导报》 CSCD 北大核心 2023年第13期9-18,共10页
热电材料能够实现热能与电能的相互转换,是一种可以应用于余热回收及半导体制冷等相关领域的功能性材料。传统热电材料的发展目前已趋于成熟,但仍然面临着高昂的原料成本及较低的热电转换效率等问题。Mg_(3)(Sb,Bi)_(2)基热电材料自被... 热电材料能够实现热能与电能的相互转换,是一种可以应用于余热回收及半导体制冷等相关领域的功能性材料。传统热电材料的发展目前已趋于成熟,但仍然面临着高昂的原料成本及较低的热电转换效率等问题。Mg_(3)(Sb,Bi)_(2)基热电材料自被发现以来就以其低成本的元素组成和作为Zintl相具备的本征低热导率受到广泛关注。其中n型传导样品由于高能带简并度的优势更是有着较高的塞贝克系数,相较于传统中低温热电材料具备更大的发展潜力。然而,较大的带隙使得Mg_(3)(Sb,Bi)_(2)基热电材料载流子浓度整体偏低,同时还存在着由Mg空位引起的热稳定性较差的问题。为此,在保证该材料低热导率的同时,研究者们尝试了不同的制备工艺,并通过组分优化和结构优化来不断改善其电输运性能及热稳定性。目前Mg_(3)(Sb,Bi)_(2)基热电材料的最大ZT值已经达到1.8以上,同时其器件化后的热电转换效率也可媲美于传统Bi_(2)Te_(3)基热电器件。本文总结了Mg_(3)(Sb,Bi)_(2)基热电材料的基础物理性能与制备方法,从不同的优化手段出发依次介绍了现阶段该材料的研究成果,并展望了其在未来可行的发展方向。 展开更多
关键词 热电材料 镁合金 Mg_(3)(Sb Bi)_(2) 热电性能优化
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Bi_(2)O_(2)(OH)Cl/Bi/Bi_(2)O_(3)异质结的构筑及其光催化合成H_(2)O_(2)性能研究 被引量:3
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作者 高美超 孙兆楠 +2 位作者 巩云云 于光龙 冯媛媛 《聊城大学学报(自然科学版)》 2024年第6期39-48,共10页
通过燃烧法和水热法制备了一种新型的S型异质结催化剂Bi_(2)O_(2)(OH)Cl/Bi/Bi_(2)O_(3)。采用X射线粉末衍射仪、扫描电子显微镜、X射线光电子能谱和紫外可见漫反射光谱对所得样品进行了表征和测试。通过光催化实验和光电化学测试,表征... 通过燃烧法和水热法制备了一种新型的S型异质结催化剂Bi_(2)O_(2)(OH)Cl/Bi/Bi_(2)O_(3)。采用X射线粉末衍射仪、扫描电子显微镜、X射线光电子能谱和紫外可见漫反射光谱对所得样品进行了表征和测试。通过光催化实验和光电化学测试,表征了样品的光催化合成H_(2)O_(2)性能,提出了光催化反应机理。结果表明随着水热温度的升高,样品中Bi_(2)O_(2)(OH)Cl的含量越高,当水热温度为120℃时,复合材料表现出最佳的光催化活性。在模拟太阳光照射下,H_(2)O_(2)的生成效率达到571.43μmol·h^(-1)·g^(-1),分别是Bi/Bi_(2)O_(3)和Bi_(2)O_(2)(OH)Cl的47.8倍和3.6倍。其高效的光催化性能归因于复合材料中异质结界面电场的形成,提高了光生电子-空穴的分离效率。自由基淬灭实验表明Bi_(2)O_(2)(OH)Cl/Bi/Bi_(2)O_(3)光催化生成H_(2)O_(2)反应的主要活性物种为超氧自由基和单线态氧。 展开更多
关键词 Bi_(2)O_(2)(OH)Cl/Bi/Bi_(2)O_(3) 异质结 光催化 双氧水
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Synthesis and Crystal Structure of Bi(2-nitrilethyl)aminoacetonitrile 被引量:2
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作者 高键 许兴友 +5 位作者 程青芳 杨绪杰 陆路德 汪信 李一志 刘永江 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2004年第4期413-416,共4页
The title compound bi(2-nitrilethyl)aminoacetonitrile has been prepared by the addition reaction of aminoacetonitrile with acrylonitrile, and its crystal structure was determined by single-crystal X-ray diffraction. T... The title compound bi(2-nitrilethyl)aminoacetonitrile has been prepared by the addition reaction of aminoacetonitrile with acrylonitrile, and its crystal structure was determined by single-crystal X-ray diffraction. The compound (C8H10N4) crystallizes in monoclinic, space group P21/n with a = 7.646(12), b = 14.578(2), c = 8.341(1) ? ?= 100.38(1)? V = 914.5(14) 3, Mr = 162.20, Z = 4, F(000) = 344, Dc = 1.178 g/cm3, T = 293 K, = 0. 077 mm-1 and l = 0.71073 ? The structure was refined to R = 0.0574 and wR = 0.1331 for 1107 observed reflections with I > 2(I). 展开更多
关键词 bi(2-nitrilethyl)aminoacetonitrile SYNTHESIS crystal structure inequilateral structure
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Mg_(3)(Sb,Bi)_(2)基热电材料研究进展 被引量:1
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作者 冯文彪 李鑫 张亚龙 《材料导报》 CSCD 北大核心 2023年第S01期46-51,共6页
热电材料是一种可以利用固体中载流子和声子的输运及其相互作用实现热能和电能之间相互转换的新型功能材料。热电半导体器件既可以对汽车尾气、工业废热、地热和海洋温差等能源进行回收再利用,也可以提供可靠、便捷、绿色和无噪声的快... 热电材料是一种可以利用固体中载流子和声子的输运及其相互作用实现热能和电能之间相互转换的新型功能材料。热电半导体器件既可以对汽车尾气、工业废热、地热和海洋温差等能源进行回收再利用,也可以提供可靠、便捷、绿色和无噪声的快速精确制冷方式,为日益增长的能源危机问题和传统的空气压缩制冷方式带来的臭氧层破坏及温室效应问题提供有效的解决方案。其中,在废热发电领域最具应用潜质的中温区热电材料也是近年来研究的重点。Mg_(3)Sb_(2)基热电材料由于其低廉的成本和无毒无害等优点,以及特殊的晶体结构优势,过去十几年被广泛研究,本征条件下极低的晶格热导率使其成为最有希望实现“声子玻璃、电子晶体”构想的半导体材料。与此同时,其极低的电导率也为热电性能的进一步优化带来极大的困难,研究者们尝试用多种方法来提高其热电性能,包括制备大晶粒度晶体、加入第三组元和元素掺杂等,这些方法使Mg_(3)Sb_(2)基热电材料的热电性能得到极大的提升。基于此,本文综述了Mg_(3)Sb_(2)基热电材料制备方法的最新研究进展,以及不同的热电性能优化途径,提出存在的问题和未来的发展方向。同时,本文提出利用定向凝固方法制备三元Mg_(3)(Sb,Bi)_(2)单晶材料,此方法有望通过减少晶界和Mg的氧化进一步提高合金本征条件下的电导率,并利用各热电性能参数的各向异性来进一步提高ZT值。此外,结合第一性原理计算方法讨论合金中掺杂元素位置和掺杂效率对载流子传输和散射的影响关系,为此类热电材料的性能优化提供新的思路。 展开更多
关键词 热电材料 定向凝固 Mg_(3)(Sb Bi)_(2) 元素掺杂
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Enhanced thermoelectric properties of Zintl phase YbMg_(2)Bi1.98 through Bi site substitution with Sb 被引量:1
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作者 Jing Wang Muchun Guo +5 位作者 Jianbo Zhu Dandan Qin Fengkai Guo Qian Zhang Wei Cai Jiehe Sui 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2020年第24期189-194,共6页
Benefiting from the unique"Phonon-Glass,Electron-Crystal"(PGEC)characteristic,Zintl phases have been considered as a kind of promising thermoelectric materials.For the typical AM2X2 compounds with the CaAl2S... Benefiting from the unique"Phonon-Glass,Electron-Crystal"(PGEC)characteristic,Zintl phases have been considered as a kind of promising thermoelectric materials.For the typical AM2X2 compounds with the CaAl2Si2-type structure,YbMg_(2)Bi2 has shown competitive thermoelectric performance recently.Nevertheless,the optimization of YbMg_(2)Bi2 compounds is primarily focused on the substitution on Yb or Mg site.Herein,the Bi site is substituted by isoelectric Sb and the effect on the thermoelectric transport behavior is investigated.The partial substitution reduces the carrier concentration and induces the lattice deformation caused by the different atomic radius and mass between Bi and Sb,further leading to the decreased power factor and thermal conductivity.Fortunately,the reduction extent of the thermal conductivity outperforms that of power factor.Finally,the Sb substitution successfully results in a better thermoelectric performance compared with that of the pristine YbMg_(2)Bi1.98.Especially,the calculated energy conversion efficiency(a)of YbMg_(2)Bi1.88Sb0.1 which also possesses a relatively high output power density reaches the maximum value of 9.8% when Th=873 K,and Tc=300 K,respectively.This work demonstrates that the idea of substitution on anionic site should be a new strategy to achieve better ZT values for AM2X2 compounds. 展开更多
关键词 Zintl phase YbMg_(2)Bi2 Anionic substitution Thermoelectric properties
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Synthesis and One-dimensional Structure of Cobalt(Ⅱ) Complex [(NaOC_2H_5)CoL_2]_n
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作者 LI Ling GU Wen +4 位作者 YAN Shi-ping CHENG Peng LIAO Dai-zheng JIANG Zong-hui SHEN Pan-wen 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 2003年第4期379-382,共4页
The treatment of bis(2-hydroxybenzyl)-amine(HL) with NaOH and Co(Ⅱ)(NO) 2 gives isostructural one-dimensional coordination polymers [(NaOC2H5)CoL2]n(1). The cobalt ions have an octahedral geometry and are coordinate... The treatment of bis(2-hydroxybenzyl)-amine(HL) with NaOH and Co(Ⅱ)(NO) 2 gives isostructural one-dimensional coordination polymers [(NaOC2H5)CoL2]n(1). The cobalt ions have an octahedral geometry and are coordinated by two crystallographically independent ligands which are further linked by μ -O\-\{phenol\} bridged Co and Na atoms to give a one-dimentional structure. 展开更多
关键词 Crystal structure SODIUM Cobalt complex One\|dimension bis(2-hydroxybenzyl)amine
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