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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>>

Adsorption and Dissociation of Methanol on Pd(111), Pd/Au(111) and Pd/Rh(111) Surfaces: 《Chinese Journal of Structural Chemistry》2019年第12期2057-2069,共13页PENG Xiao-Ying FENG Sheng-Lei; supported by the National Natural Science Foundation of China(51668021);Natural Science Foundation of Jiangxi Province(20171BAB206052);Foundation of Jiangxi Educational Committee(GJJ171020,GJJ180968,GJJ180969);Natural Science Project of Jiangxi University of Technology(ZR1803);Opening Funds of State Key Laboratory of Building Safety and Built Environment and National Engineering Research Center of Building Technology(BSBE2018-10); The adsorption and dissociation behaviors of methanol on Pd(111), Pd/Au(111) and Pd/Rh(111) surfaces were studied using a periodical slab model and the PW91 generalized gradient approximation(GGA) within the framework...; 关键词：density functional theory METHANOL metal surface ADSORPTION DISSOCIATION

Hydrogenation of molecular oxygen to hydroperoxyl： An alternative pathway for O2 activation on nanogold catalysts被引量：5: 《Nano Research》2015年第11期3737-3748,共12页Chun-Ran Chang Zheng-Qing Huang Jun Li; Acknowledgements This work was supported by the National Basic Research Program of China （No. 2011CB932400）, the National Natural Science Foundation of China （No. 21543005）, the China Postdoctoral Science Foundation （No. 2014M562391）, and the Fundamental Research Funds for the Central Universities （No. xjj2014064）. The calculations were performed by using supercomputers at the Computer Network Information Center, Chinese Academy of Sciences, Tsinghua National Laboratory for Information Science and Technology, and the Shanghai Supercomputing Center.; Activation of molecular O2 is the most critical step in gold-catalyzed oxidation reactions; however, the underlying mechanisms of this process remain under debate. In this study, we propose an alternative O2 activatio...; 关键词：O2 activation gold cluster ADSORPTION DISSOCIATION hydroperoxyl

The adsorption and dissociation of multilayer CH_3OH on TiO_2(110): 《Science China Chemistry》2015年第4期614-619,共6页Ruimin Wang Hongjun Fan; financially supported by National Natural Science Foundation of China(21173212);the Key Research Program of the Chinese Academy of Sciences; The adsorption and dissociation of CH3OH on TiO2 （110） were studied using density functional theory methods. Our results suggest that CH3OH molecules can adsorb up to 3/4 ML （1 ML=5.2× 10^14 molecules/cm2） covera...; 关键词：ADSORPTION DISSOCIATION MULTILAYER CH3OH TIO2

Predicting H2S Oxidative Dehydrogenation over Graphene Oxides from First Principles: 《Chinese Journal of Chemical Physics》2015年第2期143-149,I0001,共8页黄斌陈碧波陈荣; This work was supported by the National Natu- ral Science Foundation of China （No.21004009） and the Foundation of Jiangxi Educational Committee （No.G J J13447 and No.G J J14485）. We are grateful to High Performance Computer Center of State Key Lab- oratory of Physical Chemistry of Solid Surface （Xiamen University）.; Spin-polarized periodic density functional theory was performed to characterize H2S adsorp- tion and dissociation on graphene oxides （GO） surface. The comprehensive reaction network of H2S oxidation with epoxy and h...; 关键词：First principles H2S ADSORPTION DISSOCIATION

Effect of Hydrogen in Adsorption and Direct Dissociation of CO on Fe (100) Surface: A DFT Study被引量：1: 《American Journal of Analytical Chemistry》2015年第1期38-46,共9页Sebastián Amaya-Roncancio Daniel Humberto Linares Hélio Anderson Duarte Germán Lener Karim Sapag; Density functional theory was employed to investigate the effect of the hydrogen in the adsorption and direct dissociation of CO on Fe (100) surface. The preadsorption of hydrogen with coverages of 0, 1/3 and 2/3 mono...; 关键词：ADSORPTION DISSOCIATION Carbon MONOXIDE Density FUNCTIONAL CALCULATIONS IRON

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

CH_4 dissociation on Co(0001): A density functional theory study被引量：1: 《Journal of Natural Gas Chemistry》2012年第1期98-103,共6页Wei Huang Lulu Sun Peide Han Jinzhen Zhao; CH4 dissociation on Co（0001） surfaces is an important step, which has been investigated at the level of density functional theory. It is found that CH4 is unfavorable to adsorb on Co（0001）, while CH4 favores to di...; 关键词：ADSORPTION DEHYDROGENATION CH4 Co（0001）

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