Resonating valence bond mechanism of the H2 dissociation on Pd surface

被引：9

作者：

Ferreira, Joacy V. ^{[1
]}

Pavao, Antonio C. ^{[1
]}

机构：

[1] Univ Fed Pernambuco, Dept Quim Fundamental, BR-50740540 Recife, PE, Brazil

来源：

SURFACE SCIENCE | 2008年 / 602卷 / 11期

关键词：

hydrogen chemisorption; palladium surface; DFT calculations;

D O I：

10.1016/j.susc.2008.03.035

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：

Resonating valence bond theory combined with DFT calculations permit to build a simple model for the dissociation of H-2 on palladium surface. Based on analysis of the electron transfer and total energy for different geometries of the Pd-2-H-2 and Pd-5-H-2 Systems it is found that the predissociative state corresponds to a tilted molecule adsorbed on the surface. (c) 2008 Elsevier B.V. All rights reserved.

引用

页码：1964 / 1967

页数：4

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