云南高校图书馆联盟文献共享服务平台- DISSOCIATION

DISSOCIATION: 作品数：371被引量：393H指数：8; 导出分析报告; 相关领域：理学更多>>; 相关作者：盛六四周晓国单晓斌刘世林刘付轶更多>>; 相关机构：中国科学技术大学中国科学院吉林大学中国矿业大学更多>>; 相关期刊：更多>>; 相关基金：国家自然科学基金国家重点基础研究发展计划国家高技术研究发展计划中国博士后科学基金更多>>

First-principles study on the heterogeneous formation of environmentally persistent free radicals(EPFRs)overα-Fe2O3(0001)surface:Effect of oxygen vacancy: 《Journal of Environmental Sciences》2024年第8期279-289,共11页Wenxiao Pan Shuming He Qiao Xue Xian Liu Jianjie Fu Kang Xiao Aiqian Zhang; supported by the National Natural Science Foundation of China(Nos.21976206,22136001,22276197,92143201);the National Key Research and Development Program of China(No.2020YFA0907500);the Beijing Natural Science Foundation(No.JQ22027)。; Metal oxides with oxygen vacancies have a significant impact on catalytic activity for the transformation of organic pollutants in waste-to-energy(WtE)incineration processes.This study aims to investigate the influenc...; 关键词：EPFR formation Phenol dissociation Oxygen-vacancy impact Hematite surface First-principles calculation

Assessing Density Functionals for Describing Methane Dissociative Chemisorption on Pt(110)-(2×1)Surface被引量：1: 《Chinese Journal of Chemical Physics》2021年第6期883-895,I0004,共14页Fenfei Wei Egidius W.F.Smeets Johannes Voss Geert-Jan Kroes Sen Lin Hua Guo; financial support from the National Natural Science Foundation of China(No.21973013 and No.21673040);the National Natural Science Foundation of Fujian Province,China(No.2020J02025);the“Chuying Program”for the Top Young Talents of Fujian Province;supported financially through a NWO/CW TOP grant(No.715.017.001);by a grant of supercomputer time from NWO Exacte en Natuurwetenschappen(NWO-ENW,No.2019.015);the National Science Foundation(No.CHE1951328)。; In this work,we explore the suitability of several density functionals with the generalized gradient approximation(GGA)and beyond for describing the dissociative chemisorption of methane on the reconstructed Pt(110)-(...; 关键词：FUNCTIONALS METHANE DISSOCIATION Pt(110)-(2×1)

Photocatalytic Dissociation of CH3OH on ZnO(0001) Surface: 《Chinese Journal of Chemical Physics》2019年第5期525-530,共6页Peng-xiao Liang Fei Xu Zhen-xing Li Zhi-wen Luan Xing-an Wang Qing Guo Xue-ming Yang; National Key R&D Program of China (No.2016YFF0200500), the National Natural Science Foundation of China (No.21473173, No.21590802, and No.21403207), the Strategic Prior- ity Research Program of Chinese Academy of Sciences (No.XDB17000000), and the Fundamental Research Funds for the Central Universities. We thank Chen-biao Xu at Dalian Institute of Chemical Physics, Chinese Academy of Sciences and Wen-shao Yang at Hangzhou Institute of Advanced Studies, Zhejiang Normal Uni- versity for their help during experiments.; Photocatalysis of CH3OH on the ZnO(0001) surface has been investigated by using temperature-programmed desorption (TPD) method with a 266 nm laser light. TPD results show that part of the CH3OH adsorbed on ZnO(0001) s...; 关键词：METHANOL Photocatalysis ZnO(0001) SURFACE Temperature-programmed DESORPTION

Water dissociation on the reduced PuO2（110） surface from first principles: 《Science China(Physics,Mechanics & Astronomy)》2019年第10期3-7,共5页Cui Zhang Yu Yang Ping Zhang; supported by the Ministry of Science and Technology(Grant No.2016YFA0300902);the National Natural Science Foundation of China(Grant No.21503019);the President Fund of China Academy of Engineering Physics(Grant No.201402034);the Foundations for Development of Science and Technology of China Academy of Engineering Physics(Grant No.2015B0102020); We present a first-principles investigation on the dynamics and mechanism of the oxidation reaction between water molecules and the reduced PuO2(110)surface using ab initio molecular dynamics(AIMD)simulations in combi...; 关键词：SURFACE SCIENCE first PRINCIPLES molecular dynamics water DISSOCIATION

DFT Investigation of the Adsorption/dissociation Mechanisms of Methyl Nitrite on the Pd(111) Surface被引量：2: 《Chinese Journal of Structural Chemistry》2013年第6期936-948,共13页丁开宁夏鲜竹吕鑫李俊篯; supported by the National Natural Science Foundation of China (21171039); The adsorption behavior of methyl nitrite （MN） on the closed-packed Pd（111） sur- face has been investigated in detail by using density functional theory （DFT）. MN binds to the surface in two alternative forms, u...; 关键词：methyl nitrite METHANOL Pd（111） surface ADSORPTION decomposition

Adsorption and Decomposition Mechanism of 1,1-Diamino-2,2-dinitroethylene on A1（111） Surface by Periodic DFT Calculations被引量：2: 《Chinese Journal of Chemistry》2012年第10期2539-2548,共10页叶财超居学海赵凤起徐司雨; The adsorption of 1,1-diamino-2,2-dinitroethylene （FOX-7） molecule on the AI（I 11） surface was investigated by the generalized gradient approximation （GGA） of density functional theory （DFT）. The calculations ...; 关键词：1 1-diamino-2 2-dinitroethylene （FOX-7） AI（111） surface adsorption and dissociation density func-tional theory

First-principles Study of Adsorption and Dissociation of Methanol on the Pt（lO0） Surface被引量：1: 《Chinese Journal of Chemical Physics》2012年第2期199-203,I0004,共6页Zhuo Wang Er-jun Kan Jin-long Yang; Using first-principles calculations, we studied the interaction of methanol with the Pt（100） surface based on generalized gradient approximation. We found that top sites of Pt（100） surface are the favored adsorpti...; 关键词：METHANOL Pt（100） surface ADSORPTION DISSOCIATION

Adsorption,Diffusion,and Dissociation of H_(2)O on Kaolinite(001):a Density Functional Study被引量：3: 《Chinese Physics Letters》2012年第3期169-172,共4页HE Man-Chao ZHAO Jian; Supported by the Program for Changjiang Scholars,and the National Natural Science Foundation of China under Grant Nos 40972196 and 41172263.; Density functional theory is used to investigate the adsorption,diffusion,and dissociation of H_(2)O on kaolinite(001)surface.It is found that the preferred adsorption sites on the kaolinite(001)surface for H_(2)O are...; 关键词：SURFACE ADSORPTION DISSOCIATION

Rotation of hydrogen molecules during the dissociative adsorption on the Mg(0001) surface:a first-principles study: 《Chinese Physics B》2010年第5期577-582,共6页李艳芳杨宇孙博宋红州卫英慧张平; Project supported by the National Natural Science Foundation of China (Grant Nos. 10904004,10604010,60776063,50471070 and 50644041); Using first-principles calculations, we systematically study the potential energy surfaces and dissociation processes of the hydrogen molecule on the Mg（0001） surface. It is found that during the dissociative adsorp...; 关键词：FIRST-PRINCIPLES HYDROGEN DISSOCIATION ROTATION

Theoretical Study of NO Dimer Adsorption and Dissociation on the CuCr_2O_4 (100) Surface: 《Chinese Journal of Structural Chemistry》2008年第8期927-932,共6页徐香兰陈展虹陈文凯李俊篯; the National Natural Science Foundation of China (No. 20673019);the Important Special Foundation of Fujian Province (No. 2005HZ01-2-6);Natural Education Department Foundation of PhD Unit (No. 20050386003); Theoretical simulation of the adsorption and dissociation of two NO molecules at the Cu^2＋, Cr^3＋ and bridge Cr^3＋ sites （b-Cr^3＋） on the normal spinel CuCr2O4 （100） surface has been carried out by density fun...; 关键词：NO dimer copper chromite （CuCr2O4）（100） surface

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