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Structures and thermodynamic phase transitions for oxygen and silver oxide phases on Ag{1 1 1}
 

Summary: Structures and thermodynamic phase transitions for
oxygen and silver oxide phases on Ag{1 1 1}
A. Michaelides a
, M.-L. Bocquet b
, P. Sautet b
, A. Alavi a
, D.A. King a,*
a
Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK
b
Institut de Recherches sur la Catalyse, CNRS, 2 av. A. Einstein, 69626 Villeurbanne and Laboratoire de Chimie Theeorique et des
Mateeriaux hybrides, Ecole Normale Supeerieure, Lyon, France
Received 27 June 2002; in final form 14 October 2002
Abstract
With density functional theory, we have examined oxygen adsorption at surface and subsurface sites of Ag{1 1 1}.
The microscopic structure of Ag oxide epitaxed to Ag{1 1 1} has also been determined. In agreement with a recent
scanning tunneling microscopy study, non-stoichiometric oxide growth is favoured over the previously assumed stoi-
chiometric growth. An ab initio phase diagram for O on Ag{1 1 1} has been constructed from the adsorption free energy
of the various O and Ag oxide phases. The key finding is that under real conditions for ethylene epoxidation the active
catalyst is likely to be non-stoichiometric Ag oxide.

  

Source: Alavi, Ali - Department of Chemistry, University of Cambridge

 

Collections: Chemistry