原子分子在Ni(100)表面吸附的第一性原理研究  

Adsorptions of atoms,molecules and free radicals on Ni(100) surface: A first-principles study

作　　者：王萌萌[1] 黄晓玉[1] 李婧[2] 宋海珍[1] 朱永胜[1] 徐秀梅[1] 付玲[3] 何朝政[1] 李根全[1] 

机构地区：[1]南阳师范学院物理与电子工程学院,南阳473061 [2]南阳师范学院数学与统计学院,南阳473061 [3]南阳师范学院生命科学与技术学院,南阳473061

出　　处：《原子与分子物理学报》2016年第1期161-166,共6页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(U1404216;U1404608;U1304612;11247222);南阳师范学院校级项目(ZX2014088;ZX2012018;ZX20100011;ZX2015003);2014年河南省就业创业课题(JYB2014209)

摘　　要：本文采用密度泛函理论,结合周期性平板模型,通过对原子H、N、O、S和C,分子CO、N2、NH3、NO,以及自由基CH3、CH、CH2、OH在Ni(100)表面吸附的研究,比较了它们的吸附能,稳定吸附位点,吸附结构及扩散能垒等信息.这些吸附质与表面结合能力从小到大依次是N2<NH3<CO<CH3<NO<H<OH<CH2<CN<S<O<N<CH<C.在所有的原子中,O原子倾向于吸附在桥位,而其余的原子则倾向于吸附在空位.除N2之外的分子吸附物(CO、NO、NH3),最佳吸附位点均为四重空位,而N2的最稳定吸附位置为顶位.对于自由基吸附物(CH、CH2、CN、OH)而言,它们倾向于吸附在四重空位,而CH3则稳定吸附在桥位.In the present paper, the adsorptions of some atoms （ H, O, N, S and C）, molecules （ N2, CO, NO and NH3）, and free radicals （CH, CH2, CH3, CN and OH） on Ni（100） surface were systematically investiga- ted via flrst-principles density functional theory （DFT） and periodic slab model. The adsorption structures were optimized, and the preferred adsorption sites, adsorption energies, and diffusion energy barriers were obtained. The order of adsorption energy is N2 〈 NH3 〈 CO 〈 CH3 〈 NO 〈 H 〈 OH 〈 CH2 〈 CN 〈 S 〈 O 〈 N 〈 CH 〈 C. The results show that the H, S, N and C atoms prefer the fourfold hollow site, and the O atom prefers the bridge site; all the molecules prefer the hollow site except for N2, which prefers the top site; the free radicals CH2, CH, OH and CN prefer the hollow site, whereas CH3 tends to be adsorbed on the bridge site.

关 键 词：密度泛函理论 第一性原理 吸附 NI(100) 原子和分子 

分 类 号：O641[理学—物理化学]