DFT study of platinum and palladium overlayers on tungsten carbide: Structure and electrocatalytic activity toward hydrogen oxidation/evolution reaction
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Platinum and palladium overlayers on W- and C-terminated WC(0001) surface, at coverage ranging from 0.25 ML to 2 ML, have been studied using DFT approach. Strong adhesion of metal monolayers to the WC support, accompanied by a modification of electronic structure, was evidenced. Calculated values of hydrogen binding energy on studied metal overlayers were correlated to available experimentally determined values of exchange current densities of hydrogen oxidation/evolution reaction (HOR/HER), resulting with the volcano curve with both explanatory and predictive power. None of the investigated metal/WC surfaces were found to exceed the Pt(111) surface in terms of catalytic activity toward HER/HOR. The obtained results indicate that WC may efficiently replace the precious metal support in the Pt (Pd) core-shell electrocatalyst for HER/HOR, but no synergism arising due to electronic effects of WC support was evidenced. Copyright (C) 2013, Hydrogen Energy Publications, LLC. Published by Els...evier Ltd. All rights reserved.
Keywords:Tungsten carbide / Electrocatalysis / Electronic structure / Metal overlayers / HER/HOR
Source:International Journal of Hydrogen Energy, 2013, 38, 12, 5009-5018
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