MCTDH study of CH4 dissociation on Ni(111)

被引：69

作者：

Jansen, APJ ^{[1
]}

Burghgraef, H ^{[1
]}

机构：

[1] EINDHOVEN UNIV TECHNOL,INORGAN CHEM & CATALYSIS LAB,5600 MB EINDHOVEN,NETHERLANDS

来源：

SURFACE SCIENCE | 1995年 / 344卷 / 1-2期

关键词：

alkanes; computer simulations; low index single crystal surfaces; surface chemical reaction;

D O I：

10.1016/0039-6028(96)80003-3

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：

We present results of quantum simulations using the multi-configuration time-dependent Hartree method for the dissociation of CH4 on Ni(111) with a potential-energy surface based on density-function calculations. As varied coordinates we include the distance of the methane molecule to the surface, a C-H distance, and the orientation of the CH4. Taking into account the latter coordinate decreases the dissociation probability. For the range of translational energies we studied, the dissociation occurs via tunneling.

引用

页码：149 / 158

页数：10

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