Reactivity of bimetallic systems studied from first principles

被引：178

作者：

Gross, A ^{[1
]}

机构：

[1] Univ Ulm, Abt Theoret Chem, D-89069 Ulm, Germany

来源：

TOPICS IN CATALYSIS | 2006年 / 37卷 / 01期

关键词：

electronic structure calculations; heterogeneous catalysis; electrocatalysis; chemisorption; bimetallic surfaces;

D O I：

10.1007/s11244-006-0005-x

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

Bimetallic systems are of special interest in the field of heterogeneous catalysis since they offer the possibility to tailor the reactivity by preparing specific surface compositions and structures. The reactivity of bimetallic substrates is governed by an interplay of electronic and geometric effects which are hard to disentangle experimentally. It will be shown that electronic structure calculations allow to identify the microscopic factors underlying the reactivity of bimetallic systems. Recent first-principles investigations of the reactivity of bimetallic systems will be presented and the general principles that can be derived from these studies will be discussed.

引用

页码：29 / 39

页数：11

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