DFT study of platinum and palladium overlayers on tungsten carbide: Structure and electrocatalytic activity toward hydrogen oxidation/evolution reaction |
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Authors: | Dragana D Vasi? Igor A Pašti Slavko V Mentus |
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Affiliation: | 1. University of Belgrade, Vin?a Institute of Nuclear Sciences, Mike Petrovi?a Alasa 12-14, 11001 Vin?a, Serbia;2. University of Belgrade, Faculty of Physical Chemistry, Studentski trg 12-16, 11158 Belgrade, Serbia;3. Serbian Academy of Sciences and Arts, Knez Mihajlova 35, 11000 Belgrade, Serbia |
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Abstract: | 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. |
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Keywords: | Tungsten carbide Electrocatalysis Electronic structure Metal overlayers HER/HOR |
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