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Tuning strategies and electrolyzer design for Bi-based nanomaterials towards efficient CO_(2)reduction to formic acid: 《Chinese Journal of Structural Chemistry》2024年第8期73-88,共16页Di Wang Qing-Song Chen Yi-Ran Lin Yun-Xin Hou Wei Han Juan Yang Xin Li Zhen-Hai Wen; supported by the National Key Research&Development Program of China(2021YFA1501500,2022YFE0115900);the National Natural Science Foundation of China(No,22225902,U22A20436).; The escalating emissions of greenhouse gases into atmosphere have precipitated a host of ecology and environ-mental concerns.Electrochemical reduction of CO_(2)(CO_(2)RR)is emerging as a sustainable solution for effec...; 关键词：CO_(2)electroreduction reaction Bismuth-based catalysts CO_(2)RR devices MEA-cell electrolyzers Electronic structure modulation

Tailoring the electronic structure of PdAg_(x) alloy nanowires for high oxygen reduction reaction: 《Chinese Journal of Structural Chemistry》2023年第6期8-14,共7页Fan Yang Ruiqin Ren Xiaojia Zhang Muhammad Waqas Xinglan Peng Limin Wang Xiaotian Liu Du-Hong Chen Youjun Fan Wei Chen; supported by the National Natural Science Foundation of China(22162006,22102035);Natural Science Foundation of Guangxi Province(2019GXNSFGA245003,2021GXNSFBA220077).; Lowering the cost while maintaining the highly catalytic performance is greatly beneficial for the development of commercial fuel cells and metal-air batteries.Compared with platinum,palladium holds a stronger oxygen ...; 关键词：Hollow nanowire Palladium catalyst Tailoring the electronic structure Oxygen reduction reaction Composition-performance relationship

Ni_(3)N Modified MOF Heterostructure with Tailored Electronic Structure for Efficient Overall Water Splitting被引量：1: 《Chinese Journal of Structural Chemistry》2022年第8期31-36,共6页Hongnan Jia Na Yao Juan Zhu Yujia Liu Yunhao Lao Hengjiang Cong Wei Luo; financially supported by the National Natural Science Foundation of China(21972107);Natural Science Foundation of Hubei Province(2020CFA095);Natural Science Foundation of Jiangsu Province(BK20191186)。; Exploring bifunctional electrocatalysts with high-efficiency and stability toward overall water splitting is desirable for sustainable energy technologies,yet challenging.Herein,we report the construction of Ni_(3)N o...; 关键词：hydrogen evolution reaction Ni_(3)N MOF DFT calculation water splitting

Synthesis,Structure and Properties of an Iron Complex with Formally Zero Oxidation State: 《Chinese Journal of Structural Chemistry》2022年第3期235-240,I0013,共7页ZHU Lin-Jun HUANG Tao ZHANG Teng; supported by Talent Recruitment Program of Fujian Province; An unusual iron complex with formally zero oxidation state,iron bis(6,6'-dimethyl-2,2'-bipyridine),was synthesized and its crystal structure was determined.Combination of experimental and theoretical studies reveals t...; 关键词：Fe(Mebipy)2 crystal structure electronic structure redox-active ligand

Theoretical Study of Iron Porphyrin Imine Specie of P411 Enzyme:Electronic Structure and Regioselectivity of C(sp^(3))-H Primary Amination: 《Chinese Journal of Structural Chemistry》2021年第11期1411-1422,1405,共13页LI Shuang WEN Zi-Hao ZHANG Min-Yi; The cytochrome P411 enzyme is a variant of cytochrome P450_(BM3) from Bacillus megaterium whose active site is an iron porphyrin imine([Fe(Por)(NH)]^(-))specie.This specie has been reported to successfully promote the...; 关键词：DFT cytochrome P411 enzyme C-H bond activation enzyme catalysis

Theoretical Studies on the Electronic Properties of R_(2)M_(14)B(R=Lanthanides from La to Lu;M=Mn,Fe,Co,and Ni)被引量：1: 《Chinese Journal of Structural Chemistry》2021年第2期160-168,145,共10页RAO Shuang LIN Chen-Sheng HE Zhang-Zhen CHAI Guo-Liang; supported by the National Natural Science Foundation of China(No.21703248);the Strategic Priority Research Program of the Chinese Academy of Sciences(No.XDB20000000);the STS program under cooperative agreement between Fujian Province and Chinese Academy of Sciences(No.2017T3004)。; To search for an alternative for Nd_(2)Fe_(14)B,we have studied the electronic structures of R_(2)M_(14)B compounds,where R stands for rare-earth element and M for Mn,Fe,Co and Ni.By density functional theory(DFT),we ...; 关键词：partial density of states Nd_(2)Fe_(14)B density functional theory electronic structure

Synthesis and Electronic Structure of Triazasubporphyrin with Peripherally Low Symmetric Push-pull Substitutions: 《Chinese Journal of Structural Chemistry》2020年第1期36-40,2,共6页FAN Yu-Xuan YUAN Tai-Yan LV Qing-Yang LI Min-Zhi ZHU Wei-Hua LIANG Xu; Financially supported by the National Natural Science Foundation of China(No.21701058);the Natural Science Foundation of Jiangsu province(No.BK20160499);the State Key Laboratory of Coordination Chemistry(SKLCC1817);the Key Laboratory of Functional Inorganic Material Chemistry(Heilongjiang University)of Ministry of Education,the China post-doc foundation(No.2018M642183);the Lanzhou Entrepreneurial and Innovative Talents Project(2018-RC-105);the Jiangsu University(No.17JDG035)。; Peripherally low symmetric substitution with electron-donating(EDG)and electron-withdrawing(EWG)substituents caused the rational modulation of geometric structure and even the electronic structure of triazasubporphyri...; 关键词：triazasubporphyrin PUSH-PULL effect ELECTRONIC structure seterochemistry

A Perspective on Studying Electronic Structure of Batteries through Soft X-ray Spectroscopy被引量：1: 《Chinese Journal of Structural Chemistry》2019年第12期2009-2014,共6页ZHUO Zeng-Qing PAN Feng YANG Wan-Li; Understanding electronic structure is crucial to enhance the battery performance. Soft X-ray spectroscopy(SXS) is one of the most effective methods to provide direct probe of electronic states. Here, spectroscopic mea...; 关键词：electronic structure soft X-ray spectroscopy oxygen redox O-K mRIXS

Electronic Structure and Optical-absorption Properties of C-, N-, and S-doped BiOCl: the First-principles Calculations: 《Chinese Journal of Structural Chemistry》2019年第4期509-523,共15页YAO Wen-Zhi YAO Jian-Bin ZHANG Xia MA Ya-Hao; This project was supported by the China Postdoctoral Science Foundation,Henan Postdoctoral Science Foundation,NCWU 2017 Annual Teaching Teacher Training Object Project;Key Research Projects of Higher Education in Henan Province(18B150010);the Key Scientific Research Project of Henan Higher Education(No.17A520011);the Science and Technology Research Project of Henan Province(182102110029); Impurity formation energy, electronic structure, and photocatalytic properties of C-, N-, or S-doped BiOCl are investigated by density-functional theory plus U calculations(DFT + U). Results show that the doping effec...; 关键词：BiOCl C N S DOPING the FIRST-PRINCIPLES electronic structures VISIBLE light absorption

Analysis of the Electronic Structure of 1-(4-Aminobutyl)-3-methylimidazolium Chloride via DFT Method: 《Chinese Journal of Structural Chemistry》2019年第1期53-60,2,共9页JIA Xin-Gang HU Xiao-Ling SU Ke-He WANG Wen-Zhen GU Xue-Fan; supported by the National Natural Science Foundation of China(21505103);Shaanxi Provincial Education Department(17JK0606); Density functional theory and natural bond orbital analysis are applied to study the microelectronic structural properties of 1-(4-aminobutyl)-3-methylimidazolium chloride(C_4NH_2C_1imCl). We obtain 48 stable cation c...; 关键词：IONIC liquids density functional theory CONFORMATION FRONTIER ORBITALS

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