Research Papers in Physics and Astronomy

 

Date of this Version

2015

Citation

JOURNAL OF APPLIED PHYSICS 117, 17D720 (2015)

Comments

Copyright 2015 Used by permission

Abstract

First-principle calculations are used to explore the use of magnetic degrees of freedom in catalysis. We use the Vienna Ab-Initio Simulation Package to investigate both L10-ordered FePt and CoPt bulk materials and perform supercell calculations for FePt nanoclusters containing 43 atoms. As the catalytic activity of transition-metal elements and alloys involves individual d levels, magnetic alloying strongly affects the catalytic performance, because it leads to shifts in the local densities of states and to additional peaks due to magnetic-moment formation. The peak shift persists in nanoparticles but is surface-site specific and therefore depends on cluster size. Our research indicates that small modifications in stoichiometry and cluster size are a useful tool in the search for new catalysts.

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