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Title: Spin-modified catalysis

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 L1{sub 0}-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.
Authors:
 [1] ;  [2] ; ; ; ; ;  [1] ;  [3] ;  [4]
  1. Department of Physics and Astronomy and NCMN, University of Nebraska, Lincoln, Nebraska 68588 (United States)
  2. (India)
  3. School of Basic Sciences, Indian Institute of Technology Mandi, Mandi 175001, Himachal Pradesh (India)
  4. Department of Chemistry, Pearson Chemistry Laboratory, Tufts University, Medford, Massachusetts 02155 (United States)
Publication Date:
OSTI Identifier:
22410103
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 17; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CATALYSIS; CATALYSTS; COBALT; COMPUTERIZED SIMULATION; DEGREES OF FREEDOM; DENSITY OF STATES; INTERMETALLIC COMPOUNDS; IRON; MAGNETIC MOMENTS; NANOPARTICLES; NANOSTRUCTURES; PLATINUM; SPIN; STOICHIOMETRY; SURFACES; V CODES