Hydrogen Oxidation in Alkaline Media: the Bifunctional Mechanism for Water Formation
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Water formation according to Had + OHad →H2O has recently been proposed as an intermediate step during hydrogen oxidation in alkaline solutions. Choosing Ni/Cu bimetallic surfaces as model catalysts, we have investigated the energetics and kinetics of this step in the form of a bifunctional mechanism. With the aid of density functional theory, we have identified several reaction paths on such surfaces with very low activation energies, suggesting that this step can be very fast. In all cases, the initial adsorption sites have both nickel and copper atoms as nearest neighbors. We suggest a strategy to find other bifunctional surfaces with good catalytic properties for this reaction.
KeywordsWater formation Bifunctional mechanism Bimetallic surfaces Potential energy surfaces
All authors thank Elizabeth Santos from Ulm University for useful discussions.
This study was financially supported by the Deutsche Forschungsgemeinschaft (FOR 1376). W.S. thanks CONICET for continued support. A generous grant of computing time from the Baden-Württemberg grid is gratefully acknowledged. P.Q. thanks PICT-2014-1084, CONICET, and UNL for support. D. Salmazo thanks CNPq-Brazil (248817/2013-2) for a fellowship.
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