MCTDH study of CH4 dissociation on Ni(111)

SURFACE SCIENCE

卷:344

Article

Jansen, APJ ; Burghgraef, H

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

DOI  :  10.1016/0039-6028(96)80003-3

来源: Elsevier

【 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.

【 授权许可】

Free