科研之友
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摘要
It is shown that the effect of water on the bonding characteristics of transition metal surfaces with adsorbates is short-ranged As a result, adsorption energies in water can be evaluated by a combination of plane wave density functional theory calculations in vacuum and properly chosen cluster model calculations with and without an implicit solvation model The scheme is demonstrated for a model C-C cleavage reaction on Pt (111) and for predicting CO frequency shifts on Pd and Pt due to water. We conclude that these shifts originate from water-metal interactions and can be explained by changes in pi. back donation Overall, the results demonstrate that the proposed methodology represents a highly efficient computational approach for approximating the effect of solvents on elementary reaction steps occurring at solid-liquid interfaces of heterogeneous catalysts.
- 出版日期2012-10-25
