Journal
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Volume 38, Issue 36, Pages 16071-16079Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijhydene.2013.09.079
Keywords
Tungsten carbide; Monolayer; Hydrogen evolution; Electrocatalysis; Volcano curve
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Funding
- FP7 JTI FCH-JU project EURECA [303024]
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In this work WC-supported metal monolayers (Cu, Ru, Rh, Pd, Ag, Ir, Pt and Au) are investigated using Density Functional Theory in order to establish general trends regarding monolayer stability, electronic structure and reactivity. Using calculated hydrogen metal bond energies and available data on the exchange current densities (j(0)) for hydrogen evolution reaction (HER) volcano-type curve is obtained enabling prediction of HER j(0) for the entire series of M-ML/WC systems not considered so far as HER electrocatalysts. Among investigated surfaces, Cu-ML/WC(0001) and Rh-ML/WC(0001) are identified as promising HER electrocatalysts with (i) HER exchange current density matching the one of Pt and (ii) stability in electrochemical environment under HER conditions. Provided results point to a general conclusion that Pt might not be necessary for efficient catalysis of hydrogen electrode reactions superior catalysts can be obtained by rational design approach with suitable choice of overlayer/support system not involving Pt at all. Copyright (C) 2013, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
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