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Issue 3, 2013
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Number of outer electrons as descriptor for adsorption processes on transition metals and their oxides†

Federico Calle-Vallejo,a   Nilay G. Inoglu,b   Hai-Yan Su,c   José I. Martínez,d   Isabela C. Man,c   Marc T. M. Koper,*a   John R. Kitchinb  and  Jan Rossmeislc  
Author affiliations

* Corresponding authors

a Leiden Institute of Chemistry, Leiden University, Einsteinweg 55, Leiden, The Netherlands
E-mail: m.koper@lic.leidenuniv.nl
Fax: +31 71 527 4451

b Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania, USA

c Center for Atomic-scale Material Design, Department of Physics, Technical University of Denmark, 2800 Kongens Lyngby, Denmark

d Departamento de Física Teórica de la Materia Condensada, Universidad Autónoma de Madrid, Madrid, Spain

Abstract

The trends in adsorption energies of the intermediates of the oxygen reduction and evolution reactions on transition metals and their oxides are smoothly captured by the number of outer electrons. This unique descriptor permits the construction of predictive adsorption-energy grids and explains the existence of scaling relationships among these compounds.

Graphical abstract: Number of outer electrons as descriptor for adsorption processes on transition metals and their oxides

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Publication details

The article was received on 26 Sep 2012, accepted on 02 Jan 2013 and first published on 02 Jan 2013


Article type: Edge Article
DOI: 10.1039/C2SC21601A
Chem. Sci., 2013,4, 1245-1249

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    Number of outer electrons as descriptor for adsorption processes on transition metals and their oxides

    F. Calle-Vallejo, N. G. Inoglu, H. Su, J. I. Martínez, I. C. Man, M. T. M. Koper, J. R. Kitchin and J. Rossmeisl, Chem. Sci., 2013, 4, 1245
    DOI: 10.1039/C2SC21601A

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