Journal
CHEMICAL PHYSICS
Volume 332, Issue 1, Pages 39-47Publisher
ELSEVIER
DOI: 10.1016/j.chemphys.2006.11.033
Keywords
electrocatalysis; center of d-bands; electron transfer; bond-breaking; potential energy surfaces
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A theory for electrochemical electron transfer is proposed which explicitly accounts for the electronic structure of the electrode; it applies both to simple and to bond-breaking reactions. Interactions with narrow d-bands lead to changes in the local density of states of the reactant as its electronic level fluctuates due to solvent reorganization. More importantly, it can significantly reduce activation barriers, and in extreme cases induce dissociative adsorption. The model gives some justification to recent suggestions that the center of the d-band is a key factor for electrocatalysis, and it offers a route for calculating reaction rates using results from ab initio calculations as input. (c) 2006 Elsevier B.V. All rights reserved.
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