Structure sensitivity in adsorption: CO interaction with stepped and reconstructed Pt surfaces

被引：458

作者：

Hammer, B

Nielsen, OH

Norskov, JK

机构：

[1] TECH UNIV DENMARK, DEPT PHYS, DK-2800 LYNGBY, DENMARK

[2] UNIV ILLINOIS, NATL CTR SUPERCOMP APPLICAT, URBANA, IL 61801 USA

[3] TECH UNIV DENMARK, UNI C, DK-2800 LYNGBY, DENMARK

来源：

CATALYSIS LETTERS | 1997年 / 46卷 / 1-2期

关键词：

structure sensitivity; chemisorption; stepped surfaces; kinked surfaces; reconstructed surfaces; platinum; carbon monoxide; density-functional calculations;

D O I：

10.1023/A:1019073208575

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 structure sensitivity of CO adsorption on different flat, stepped, kinked and reconstructed Pt surfaces is studied using large-scale density-functional calculations. We find an extremely strong structure sensitivity in the adsorption energy with variations up to 1 eV (or 100%) from one structure to the next. We propose a model to explain this behavior, and use it to discuss more generally the origin of structure sensitivity in heterogeneous catalysis.

引用

页码：31 / 35

页数：5

共 21 条

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JENNISON DR, IN PRESS

[12] Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set [J].