A THEORETICAL-STUDY OF THE CHEMISORPTION OF METHANE ON A NI(100) SURFACE

被引：49

作者：

SWANG, O

FAEGRI, K

GROPEN, O

WAHLGREN, U

SIEGBAHN, P

机构：

[1] UNIV TROMSO, INST MATH & PHYS SCI, N-9000 TROMSO, NORWAY

[2] UNIV STOCKHOLM, INST PHYS, S-11346 STOCKHOLM, SWEDEN

来源：

CHEMICAL PHYSICS | 1991年 / 156卷 / 03期

关键词：

D O I：

10.1016/0301-0104(91)89006-V

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 dissociative chemisorption of methane at an on-top site on a Ni(100) surface has been studied using a cluster model at the ab initio CASSCF-CI level. In all cases the Ni atom interacting directly with the adsorbate was described at the all-electron level, while the remaining metal atoms were described by one-electron effective core potentials. The calculations yield an activation energy barrier of 15-17 kcal/mol. The binding mechanism at the transition state is discussed.

引用

页码：379 / 386

页数：8

共 38 条

[1] THE COUPLED PAIR FUNCTIONAL (CPF) - A SIZE CONSISTENT MODIFICATION OF THE CI(SD) BASED ON AN ENERGY FUNCTIONAL [J].