IFEG   20353
INSTITUTO DE FISICA ENRIQUE GAVIOLA
Unidad Ejecutora - UE
artículos
Título:
A theory for the electrocatalysis of hydrogen evolution
Autor/es:
E. SANTOS, A. LUNDIN, K. PÖTTING P. QUAINO, AND W. SCHMICKLER
Revista:
PHYSICAL REVIEW B - CONDENSED MATTER AND MATERIALS PHYSICS
Referencias:
Año: 2009 p. 2354361 - 23543610
ISSN:
0163-1829
Resumen:
We show how a theory for electrocatalysis developed in our group can be combined with densityfunctional theory in order to obtain free energy surfaces for electrochemical reactions. The combined theory is applied to the rst step in the hydrogen evolution reaction, which is a proton transfer from an electrolyte solution to a metal electrode. Explicit calculations have been performed for ve metals: Pt, Au, Ag, Cu and Cd. In accord with experimental ndings we nd a high activation energy for Cd, medium values for the coin metals, and on Pt the transfer occurs with little activation. These results are explained in terms of the position of the d band of these metals and their interaction with the hydrogen 1s orbital as the latter passes the Fermi level in the presence of the solvent.