MCTDH study of CH4 dissociation on Ni(111)

[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.

[发布日期] 1995-12-20

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