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Surface Science Perspectives The unhappy marriage of transition and noble metal atoms: A new

Summary: Surface Science Perspectives
The unhappy marriage of transition and noble metal atoms: A new
way to enhance catalytic activity? (A perspective on: ``When adding
an unreactive metal enhances catalytic activity: NOx decomposition
over silver­rhodium bimetallic surfaces'' by O.R. Inderwildi,
S.J. Jenkins, D.A. King)
Angelos Michaelides
London Centre for Nanotechnology and Department of Chemistry, University College London, London WC1E 6BT, UK
Received 28 June 2007; accepted for publication 28 June 2007
Available online 4 July 2007
Keywords: Density functional theory calculations; Bimetallic alloys; NO decomposition; Heterogeneous catalysis
Coinciding with the birth of modern single-crystal surface science in the 1960s was the formal birth of density-functional
theory (DFT) for solving the electronic structure problem. Since then and, in particular, since the pioneering studies of
Lang and Kohn [1], DFT has proved an important ally to experimental surface science in helping to advance understand-
ing of the electronic structure and catalytic activity of metal surfaces. Although, far from a panacea for all physical prob-
lems in this domain (or any other), no other theoretical approach has provided as much basic understanding of the
electronic structures and properties of metal surfaces. Notable, more recent, contributions to our understanding advanced
by the application of DFT have been the identification of trends in surface energies, work functions and surface reconstruc-
tions (see, for example, Refs. [2,3]), the recognition of the centre of a metal's d band as a useful descriptor of many catalytic
activity problems [4], the identification of Brønsted­Evans­Polanyi relationships between activation and reaction energies


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


Collections: Chemistry