First-principles study of H adsorption on and absorption in Cu(111) surface

被引：32

作者：

Nie, JL

Xiao, HY

Zu, XT ^{[1
]}

机构：

[1] Univ Elect Sci & Technol China, Dept Appl Phys, Chengdu 610054, Peoples R China

[2] Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China

来源：

CHEMICAL PHYSICS | 2006年 / 321卷 / 1-2期

关键词：

density functional theory calculations; copper; hydrogen; subsurface;

D O I：

10.1016/j.chemphys.2005.07.027

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Periodic, self-consistent density functional theory calculations have been employed to investigate hydrogen adsorption on and absorption in Cu(111) surface. It turns out that subsurface site adsorption was not preferred below 1 ML coverage. This result does not support the observations reported by Lee and Plummer that subsurface site was preferred at high coverage (between 0.5 and 0.66 ML) [Surf. Sci. 498 (2002) 229]. The loss peak of 928 cm(-1) assigned to absorbed H at a subsurface site in their work has been attributed to asymmetric stretching mode for surface threefold hollow site adsorption, resulting from a reduced symmetry of adsorbed hydrogen from our calculations. (c) 2005 Elsevier B.V.. All rights reserved.

引用

页码：48 / 54

页数：7

共 21 条

[1] Energetics of hydrogen chemisorbed on Cu(110): A first principles calculations study [J].