ELECTRONICSTRUCTURE

作品数：4被引量：2H指数：1
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相关期刊：《Chinese Journal of Chemical Physics》《Acta Metallurgica Sinica(English Letters)》《Frontiers of Environmental Science & Engineering》更多>>
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Catalytic activity of noble metal nanoparticles toward hydrodechlorination： influence of catalyst electronic structure and nature of adsorption
《Frontiers of Environmental Science & Engineering》2015年第5期888-896,共9页Man ZHANG Feng HE Dongye ZHAO 
This work was partially supported by the National Natural Science Foundation of China （Grant Nos. 51308312 and 41230638）.
In this study, stabilized Pd, Pt and Au nanoparticles were successfully prepared in aqueous phase using sodium carboxymethyl cellulose （CMC） as a capping agent. These metal nanoparticles were then tested for catalyt...
关键词：catalytic hydrodechlorination ELECTRONICSTRUCTURE metal nanoparticles reaction mechanisms 
Bonding Character and Formation Energy of Point Defects of He and Vacancy on (001) Surface of bcc Iron by First Principle Calculations被引量：1
《Acta Metallurgica Sinica(English Letters)》2013年第1期25-32,共8页Jun CAI Daogang LU 
supported by National Basic Research Program of China (No.2007CB209803);the National Natural Science Foundation of China (No.51231002);the Applied Basic Research Program from Hebei Province
The structure and energy of He impurities and vacancy on （001） surface of bcc iron are investigated by an ab initio method. Three cases for stabilities of a He atom at the surface are found： some of He atoms at sur...
关键词：ab initio calculations Single point defects bcc Fe （001） surface ELECTRONICSTRUCTURE 
Theoretical Study on Electronic Gain-and-loss Properties of TEMPO and Its Derivates in Charge/Discharge Processes被引量：1
《Chinese Journal of Chemical Physics》2012年第2期161-168,I0003,共9页Shu-cai Mao Jin-qing Qu Kang-cheng Zheng 
Theoretical study on the electronic structures and related properties of 2,2,6,6-tetramethyl- l-piperidinyloxy （TEMPO） and its cationic lipid derivates in the charge/discharge processes has been carried out using th...
关键词：2 2 6 6-tetramethyl-l-piperidinyloxy Charge/discharge process ELECTRONICSTRUCTURE Density functional theory calculation 
ELECTRONIC STRUCTURE AND PHYSICAL PROPERTIES OF FeAl
《Acta Metallurgica Sinica(English Letters)》1999年第4期488-491,共4页Y.J.Gao and X.P.Zhong Departmentof physics, Guangxi University , Nanning 530004 ,China 
Theelectronicstructureof FeAlisdetermined byone cell state method andthepotentialenergy curve,lattice constant, cohesive energy, bulk elastic module, and the variation of linear thermalexpansion coefficient with t...
关键词：FEAL valentbond theory electronicstructure PHYSICALPROPERTIES 
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