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 journalArticle

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.

Original languageEnglish (US)
Article number17D720
JournalJournal of Applied Physics
Volume117
Issue number17
DOIs
StatePublished - May 7 2015

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catalysis
shift
nanoclusters
alloying
catalytic activity
stoichiometry
degrees of freedom
magnetic moments
transition metals
catalysts
nanoparticles
atoms
simulation

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Choudhary, R., Manchanda, P., Enders, A., Balamurugan, B., Kashyap, A., Sellmyer, D. J., ... Skomski, R. (2015). Spin-modified catalysis. Journal of Applied Physics, 117(17), [17D720]. https://doi.org/10.1063/1.4917328

Spin-modified catalysis. / Choudhary, R.; Manchanda, P.; Enders, A.; Balamurugan, B.; Kashyap, A.; Sellmyer, D. J.; Sykes, E. C.H.; Skomski, R.

In: Journal of Applied Physics, Vol. 117, No. 17, 17D720, 07.05.2015.

Research output: Contribution to journalArticle

Choudhary, R, Manchanda, P, Enders, A, Balamurugan, B, Kashyap, A, Sellmyer, DJ, Sykes, ECH & Skomski, R 2015, 'Spin-modified catalysis', Journal of Applied Physics, vol. 117, no. 17, 17D720. https://doi.org/10.1063/1.4917328
Choudhary R, Manchanda P, Enders A, Balamurugan B, Kashyap A, Sellmyer DJ et al. Spin-modified catalysis. Journal of Applied Physics. 2015 May 7;117(17). 17D720. https://doi.org/10.1063/1.4917328
Choudhary, R. ; Manchanda, P. ; Enders, A. ; Balamurugan, B. ; Kashyap, A. ; Sellmyer, D. J. ; Sykes, E. C.H. ; Skomski, R. / Spin-modified catalysis. In: Journal of Applied Physics. 2015 ; Vol. 117, No. 17.
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