CH4 DISSOCIATION ON NI(100) - COMPARISON OF A DIRECT DYNAMICAL MODEL TO MOLECULAR-BEAM EXPERIMENTS

This paper makes an extensive comparison of a dynamical model for a mechanism of direct dissociation to the detailed molecular beam experiments of CH4 dissociation on a Ni(100) surface reported in the previous paper. When a PES incorporating an "exit channel" barrier is used in the model and steric (multidimensional) aspects are included approximately via a "hole" approximation, excellent agreement is achieved between the model and experiments. This strengthens the qualitative mechanistic conclusions of Holmblad, Wambach, and Chorkendorff [J. Chem. Phys. 102, 8255 (1995)]. © 1995 American Institute of Physics.