Reaction Energetics on Transition Metal Surfaces: A Bond-Order Conservation Approach
作者： E. Shustorovich
DOI: 10.1007/978-94-017-2825-6_8
关键词:
摘要: The chapter highlights the efficiency of phenomenological BOC-MP (bond-order conservation Morse-potential) model in calculating reaction energetics on metal surfaces. First, we summarize assumptions and analytic formalism to calculate heats adsorbate chemisorption Q activation barriers ΔE* for dissociation, recombination, disproportionation. Then, demonstrate remarkable accuracy calculations a variety diatomic polyatomic admolecules. Finally, as illustrations applications heterogeneous catalysis, discuss hydrogenation CO Ni, Pd, Cu decomposition HCOOH transition It appears that modeling provides an effective means exploring phenomena surface reactivity.
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