Hydrogen, sulphur and chlorine coadsorption on Pd(111): a theoretical study of poisoning and promotion

被引：71

作者：

Gravil, PA ^{[1
]}

Toulhoat, H ^{[1
]}

机构：

[1] Inst Francais Petr, F-92852 Rueil Malmaison, France

来源：

SURFACE SCIENCE | 1999年 / 430卷 / 1-3期

关键词：

catalysis; chemisorption; chlorine; density functional calculations; hydrogen; low index single crystal surfaces; palladium; sulphur;

D O I：

10.1016/S0039-6028(99)00432-X

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：

First principles calculations for the coadsorption of hydrogen with sulphur and chlorine on Pd(111) are presented. Individually, both sulphur and chlorine poison hydrogen adsorption, sulphur being the more efficient poison. The observed sulphur poisoning is a structural effect. The adsorption energy decreases and the diffusion barrier increases for hydrogen atoms in the vicinity of sulphur adatoms. A sulphur coverage of 0.33 ML is sufficient to completely poison hydrogen adsorption on Pd(111). The presence of chlorine adatoms on the sulphur-poisoned surface is found to stabilise localised hydrogen adsorption. The possible promotional effects of chlorine on sulphur-poisoned catalysts are discussed. (C) 1999 Published by Elsevier Science B.V. All rights reserved.

引用

页码：176 / 191

页数：16

共 38 条

[1]

Barbier J., 1990, ADV CATAL, V37, P279, DOI DOI 10.1016/S0360-0564(08)60367-3

[2] SURFACE-DIFFUSION OF HYDROGEN ON SULFUR-COVERED RU(001) SURFACES STUDIED USING LASER-INDUCED THERMAL-DESORPTION [J].