, Volume 10, Issue 5, pp 584–590 | Cite as

Hydrogen Oxidation in Alkaline Media: the Bifunctional Mechanism for Water Formation

  • Fernanda JuarezEmail author
  • Debora Salmazo
  • Paola Quaino
  • Wolfgang SchmicklerEmail author
Original Research


Water formation according to Had + OHadH2O 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.

Graphical Abstract

A bifunctional mechanism for the formation of water as an intermediate step for hydrogen oxidation is investigated by density functional theory. Using copper/nickel alloys of various compositions as an example, potential energy surfaces are calculated for various reaction paths. On some favorable sites the reaction may be too fast to be observed by electrochemical methods.


Water formation Bifunctional mechanism Bimetallic surfaces Potential energy surfaces 



All authors thank Elizabeth Santos from Ulm University for useful discussions.

Funding Information

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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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Institute of Theoretical ChemistryUlm UniversityUlmGermany
  2. 2.Institut de Chimie et Procédés pour l’Energie, l’Environnement et la SantéECPM Université de StrasbourgStrasbourgFrance
  3. 3.Instituto de Química Aplicada del Litoral (CONICET-UNL, FIQ)Universidad Nacional del LitoralSanta FeArgentina

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