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
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
收藏
页码:379 / 386
页数:8
相关论文
共 38 条