共搜索到18435条信息,每页显示10条信息,共1844页。用时:0小时0分0秒426毫秒
Density functional theory study on hydrogenation mechanism in catalyst-activated Mg(0001) surface WU Guang-xin(吴广新)1, LIU Su-xia(刘素霞)1, ZHANG Jie-yu(张捷宇)1, WU Yong-quan(吴永全)1, LI Qian(李 谦... of Fe3O4 catalyst is known to substantially improve the adsorption and desorption thermodynamics and kinetics of Mg-based materials. Using density functional theory in combination with nudged elastic......
J. Cent. South Univ. Technol. (2010) 17: 674-682 DOI: 10.1007/s11771-010-0539-8 Effect of Nb on plasticity and oxidation behavior of TiAlNb intermetallic compound by density functional theory LI...; Abstract: Based on the pseudo potential plane-wave method of density functional theory (DFT), Ti1-xNbxAl (x=0, 0.062 5, 0.083 3, 0.125, 0.250) crystals’ geometry......
J. Cent. South Univ. (2017) 24: 2288-2293 DOI: https://doi.org/10.1007/s11771-017-3640-4 Electronic structure and flotability of gold-bearing pyrite: A density functional theory study LIU Dan(刘丹... of pyrite were theoretically investigated and fully discussed by performing density functional theory (DFT). The calculated incorporation energy shows that gold would most likely exist in pyrite via......
......
......
......
Effect of N-substituents on performance of thiourea collectors by density functional theory calculations LIU Guang-yi(刘广义), ZHONG Hong(钟 宏), XIA Liu-yin(夏柳荫), WANG Shuai(王 帅... of TU collectors has not been done in the previous studies. Density functional theory (DFT), offered an effective tool in the calculation of some properties and energies of the various collectors[13-16......
Thermodynamics and density functional theory study of potassium dichromate interaction with galenaJian-Hua Chen1,2,Xian-Hao Long1,Li-Hong Lan3,Qian He21. College of Chemistry and Chemical Engineering... by density functional theory(DFT). The calculated results show that 24CrO-species adsorb energetically at the Pb–S bond site, and the presence of O2 can enhance this adsorption.关键词:......
Density Functional Theory Study on the Oxidation of Hydrosilylated Silicon NanocrystalsXiaodong Pi,Rong Wang,Deren YangState Key Laboratory of Silicon Materials and Department of Materials Science... time exposure to air.We now investigated the oxidation of hydrosilylated Si NCs in the frame work of density functional theory(DFT).Three oxygen configurations that may be introduced by the oxidation......
atoms between –0.5 Ha and 0.25 Ha in PbnAgn (n=2–12) clusters. Key words: density functional theory; PbnAg n (n=2–12) clusters; ab initio molecular dynamics; ground state structure Cite this article... and chemical hardness. Figure 8 Size dependence of DOS for PbnAgn (n=2–12) clusters: 4 Conclusions In this work, all the calculations were carried out by density functional theory (DFT) in DMoL3 package......