原子与分子物理学报2017，Vol.34Issue(3)：542-546,5.DOI:10.3969/j.issn.1000-0364.2017.03.027
原子分子在Pt(100)表面吸附的第一性原理研究
Atomic and molecular adsorption on Pt(100) surface:A first principles study
摘要
Abstract
In this paper, the adsorption of some atoms (H, N, O, C and S), molecules (N2, NH3, NO and CO), and free radicals (CH3, CH, CH2 and OH) on Pt(100) surface were systematically investigated on the basis of the calculation of preferred adsorption site, adsorption structure, adsorption energy, and diffusion energy barrier.The order of adsorption energy is N2<NH3<CO<CH3<NO<H<OH<N<CH2<O<S<CH<C.Four-fold hollow site on the surface of Pt(100) is favorable for the adsorption of atoms S and C and molecules NO, CO and free radicals CH, whereas molecule NH3, N2and free radical CH3 tend to be adsorbed on top.The atoms H, N, O and free radicals CH2, OH tend to be adsorbed on the bridge site.The adsorptions of atoms and molecules induce the elongation of Pt-Pt distance and some extent protruding of Pt atom from the surface.关键词
密度泛函理论/Pt(100)/第一性原理Key words
Density functional theory/Pt(100)/First principles分类
化学化工引用本文复制引用
桑杰扎布,宋海珍,高枫洁,张帅,付玲,李根全..原子分子在Pt(100)表面吸附的第一性原理研究[J].原子与分子物理学报,2017,34(3):542-546,5.基金项目
河南省2015年教师教育重点项目(2015-JSJYZD-045) （2015-JSJYZD-045）
教育部高等学校物理教指委项目(JZW-15-LX-03) （JZW-15-LX-03）
大学物理实验精品课程项目. （）
