Spin-modified catalysis

R. Choudhary, P. Manchanda, A. Enders, B. Balamurugan, A. Kashyap, D. J. Sellmyer, E. C.H. Sykes, R. Skomski

Research output: Contribution to journalArticlepeer-review

2 Scopus citations


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.

Original languageEnglish (US)
Article number17D720
JournalJournal of Applied Physics
Issue number17
StatePublished - May 7 2015

ASJC Scopus subject areas

  • General Physics and Astronomy


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