Spin-modified catalysis
- Department of Physics and Astronomy and NCMN, University of Nebraska, Lincoln, Nebraska 68588 (United States)
- School of Basic Sciences, Indian Institute of Technology Mandi, Mandi 175001, Himachal Pradesh (India)
- Department of Chemistry, Pearson Chemistry Laboratory, Tufts University, Medford, Massachusetts 02155 (United States)
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.
- OSTI ID:
- 22410103
- Journal Information:
- Journal of Applied Physics, Vol. 117, Issue 17; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
- Country of Publication:
- United States
- Language:
- English
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