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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......
Nonferrous Met, 2000, 10: 426–429. (in Chinese) [29] LI Quan, QIN Wen-qing, SUN Wei, QIU Guan-zhou. Calculation of electron structure by density function theory and electrochemical process of surface (100...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......
Density Function Theory Study on the Reaction Mechanism of Cerium with Oxygen for Cebearing Aerosol Particle Formation谢波1,WANG Qingqing2,龙兴贵1,HU Sheng1,GAO Tao21. Institute of Nuclear Physics... with oxygen by means of density functional theory(DFT) under the explosive or detonation situation. The energy level order of cerium was calculated and the potential energy profile was plotted......
of electron structure by density function theory and electrochemical process of surface (100) of FeS2 LI Quan(黎 全)1, 2, QIN Wen-qing(覃文庆)1, SUN Wei(孙 伟)1 , QIU Guan-zhou(邱冠周)1 (1. School... (100) was computed by DFT (density function theory) and the process of electron transfer in sulfide flotation was simulated through ab-initio calculation. The results show that the interaction between......
Density Function Theory Study of Electronic,Optical and Thermodynamic Properties of CaN2,SrN2 and BaN2徐士涛1,张丽琴1,CHENG Yan21. College of Physics and Electronic Information, Huaibei Normal University2. College of Physical Science and Technology, Sichuan University摘 要:We put forward a first-principles density-functional theory about the impact of pressure......
; total equivalent strain specific energy; limiting strain energy; failure function; strength theory ... A novel limiting strain energy strength theory LIU Guang-lian(刘光连) School of Mechanics & Electrical Engineering, Central South University, Changsha 410083, China Received 10 August 2009......
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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......
that as coverage increases, S-Mg and C-Mg interaction weakens. Keywords: adsorption; chemisorptions; density function theory; generalized gradient approximation; high coordinate; charge density 1 Introduction... and Engineering, Shanghai Jiaotong University, Shanghai 200030,China Received 10 April 2006; accepted 25 April 2006 Abstract: First-principle calculations based on density functional theory were used......
