First-principles study of Ar adsorptions on the (111) surfaces of Pd, Pt, Cu, and Rh

doi:10.1088/1674-1056/22/6/066802

中国物理B ›› 2013, Vol. 22 ›› Issue (6): 66802-066802.doi: 10.1088/1674-1056/22/6/066802

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

First-principles study of Ar adsorptions on the (111) surfaces of Pd, Pt, Cu, and Rh

牛纹霞^a, 张红^b, 龚敏^b, 程新路^a

a Institution of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
b College of Physical Science and Technology, Sichuan University, Chengdu 610065, China

收稿日期:2012-06-30 修回日期:2012-11-29 出版日期:2013-05-01 发布日期:2013-05-01
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11074176), the National Natural Science Foundation of China (Grant No. 10976019), and the Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20100181110080).

First-principles study of Ar adsorptions on the (111) surfaces of Pd, Pt, Cu, and Rh

Niu Wen-Xia (牛纹霞)^a, Zhang Hong (张红)^b, Gong Min (龚敏)^b, Cheng Xin-Lu (程新路)^a

a Institution of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
b College of Physical Science and Technology, Sichuan University, Chengdu 610065, China

Received:2012-06-30 Revised:2012-11-29 Online:2013-05-01 Published:2013-05-01
Contact: Zhang Hong E-mail:hongzhang@scu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11074176), the National Natural Science Foundation of China (Grant No. 10976019), and the Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20100181110080).

摘要/Abstract

摘要： In the present paper we give a detailed report on the results of our first-principles investigations of Ar adsorptions at the four high symmetry sites on M (111) (M = Pd, Pt, Cu, and Rh) surfaces. Our studies indicate that the most stable adsorption sites of Ar on Pd (111) and Pt (111) surfaces are found to be the fcc-hollow sites. However, for Ar adsorptions on Cu (111) and Rh (111) surfaces, the most favorable site is the on-top site. The density of states (DOS) is analyzed for Ar adsorption on M (111) surfaces, and it is concluded that the adsorption behavior is dominated by the interaction between 3s, 3p orbits of Ar atoms and the d orbit of the base metal atoms.

关键词: density-functional theory, binding energy, electronic structure

Abstract: In the present paper we give a detailed report on the results of our first-principles investigations of Ar adsorptions at the four high symmetry sites on M (111) (M = Pd, Pt, Cu, and Rh) surfaces. Our studies indicate that the most stable adsorption sites of Ar on Pd (111) and Pt (111) surfaces are found to be the fcc-hollow sites. However, for Ar adsorptions on Cu (111) and Rh (111) surfaces, the most favorable site is the on-top site. The density of states (DOS) is analyzed for Ar adsorption on M (111) surfaces, and it is concluded that the adsorption behavior is dominated by the interaction between 3s, 3p orbits of Ar atoms and the d orbit of the base metal atoms.

Key words: density-functional theory, binding energy, electronic structure

中图分类号: (Chemisorption/physisorption: adsorbates on surfaces)

68.43.-h

68.43.Fg (Adsorbate structure (binding sites, geometry)) 68.47.De (Metallic surfaces) 65.40.gh (Work functions)

牛纹霞, 张红, 龚敏, 程新路. First-principles study of Ar adsorptions on the (111) surfaces of Pd, Pt, Cu, and Rh[J]. 中国物理B, 2013, 22(6): 66802-066802.

Niu Wen-Xia (牛纹霞), Zhang Hong (张红), Gong Min (龚敏), Cheng Xin-Lu (程新路). First-principles study of Ar adsorptions on the (111) surfaces of Pd, Pt, Cu, and Rh[J]. Chin. Phys. B, 2013, 22(6): 66802-066802.

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First-principles study of Ar adsorptions on the (111) surfaces of Pd, Pt, Cu, and Rh

First-principles study of Ar adsorptions on the (111) surfaces of Pd, Pt, Cu, and Rh

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