Hydrogen adsorption and diffusion on a Pt(111) cluster

被引：6

作者：

Marchetti, J. M. ^{[1
]}

Gonzalez, E. ^{[2
,3
]}

Jasen, P. ^{[2
,4
]}

Brizuela, G. ^{[2
]}

Juan, A. ^{[2
]}

机构：

[1] Univ Nacl Sur, CONICET, RA-8000 Bahia Blanca, Buenos Aires, Argentina

[2] Univ Nacl Sur, Dept Fis, RA-8000 Bahia Blanca, Buenos Aires, Argentina

[3] Univ Tecnol Nacl, Fac Reg Bahia Blanca, Dept Ing Mecan, RA-8000 Bahia Blanca, Buenos Aires, Argentina

[4] Univ Tecnol Nacl, Fac Reg Bahia Blanca, Dept Ingn Elect, RA-8000 Bahia Blanca, Buenos Aires, Argentina

来源：

SURFACE REVIEW AND LETTERS | 2008年 / 15卷 / 03期

关键词：

hydrogen; surface; platinum;

D O I：

10.1142/S0218625X0801141X

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：

The interaction of hydrogen with a platinum (111) cluster using the atom superposition and electron delocalization-higher binding ASED-TB quantum calculation method was studied. The metal surface was represented by a Pt cluster of seven layers. The effect of hydrogen on this metal substrate was studied by the analysis of density of states and crystal orbital overlap populations curves. The energy surface plots allow us to find a possible diffusion path through the cluster from one side to the other. The Pt-Pt metal bond is weakened during H adsorption and diffusion. The main components in the Pt-H bond are the Pt 6s (31%), 6p (26%), and 5 d(xz) (16%) orbitals.

引用

页码：319 / 327

页数：9

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