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Electron-Hole Pair Effects in Polyatomic Dissociative Chemisorption: Water on Ni(111)
Bin Jiang1,2, Maite Alducin3,4, Hua Guo1
1Department of Chemistry and Chemical Biology, University of New Mexico , Albuquerque, New Mexico 87131, United States.
Abstract:
The influence of electron-hole pairs in dissociative chemisorption of a polyatomic molecule (water) on metal surfaces is assessed for the first time using a friction approach. The atomic local density dependent friction coefficients computed based on a free electron gas embedding model are employed in classical molecular dynamics simulations of the water dissociation dynamics on rigid Ni(111) using a recently developed nine dimensional interaction potential energy surface for the system. The results indicate that nonadiabatic effects are relatively small and they do not qualitatively alter the mode specificity in the dissociation.
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