Water dissociation on Ni(100), Ni(110), and Ni(111) surfaces: Reaction path approach to mode selectivity.

Abstract

A comparative study of mode-selectivity of water dissociation on Ni(100), Ni(110), and Ni(111) surfaces is performed at the same level of theory using a fully quantum approach based on the reaction path Hamiltonian. Calculations show that the barrier to water dissociation on the Ni(110) surface is significantly lower compared to its close-packed… (More)
DOI: 10.1063/1.4976133

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