Article abstract
Nature Materials 3, 810 - 815 (2004)
Published online: 17 October 2004 | doi:10.1038/nmat1223
Subject Categories: Metals and alloys | Catalytic materials | Surface and thin films | Computation, modelling and theory
Alloy catalysts designed from first principles
Jeff Greeley1 & Manos Mavrikakis1
Abstract
The rational design of pure and alloy metal catalysts from fundamental principles has the potential to yield catalysts of greatly improved activity and selectivity. A promising area of research concerns the role that near-surface alloys (NSAs) can play in endowing surfaces with novel catalytic properties. NSAs are defined as alloys wherein a solute metal is present near the surface of a host metal in concentrations different from the bulk; here we use density functional theory calculations to introduce a new class of these alloys that can yield superior catalytic behaviour for hydrogen-related reactions. Some of these NSAs bind atomic hydrogen (H) as weakly as the noble metals (Cu, Au) while, at the same time, dissociating H2 much more easily. This unique set of properties may permit these alloys to serve as low-temperature, highly selective catalysts for pharmaceuticals production and as robust fuel-cell anodes.
- Department of Chemical and Biological Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706, USA
Correspondence to: Manos Mavrikakis1 e-mail: manos@engr.wisc.edu
MORE ARTICLES LIKE THIS
These links to content published by NPG are automatically generated.
NEWS AND VIEWS
Computational methods A search engine for catalystsNature Materials News and Views (01 Nov 2006)
Recent developments in optical storage technologyNature News and Views (13 May 1982)
RESEARCH
Supplementary InformationNature Materials Article (01 Apr 2008)
Computational high-throughput screening of electrocatalytic materials for hydrogen evolutionNature Materials Article (01 Nov 2006)
See all 43 matches for Research
