Surface Structures of Cubo-octahedral Pt-Mo Catalyst Nanoparticles from Monte Carlo Simulations

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The surface structures of cubo-octahedral Pt-Mo nanoparticles have been investigated using the Monte Carlo method and modified embedded atom method potentials that we developed for Pt-Mo alloys. The cubo-octahedral Pt-Mo nanoparticles are constructed with disordered fcc configurations, with sizes from 2.5 to 5.0 nm, and with Pt concentrations from 60 to 90 at. percent. The equilibrium Pt-Mo nanoparticle configurations were generated through Monte Carlo simulations allowing both atomic displacements and element exchanges at 600 K. We predict that the Pt atoms weakly segregate to the surfaces of such nanoparticles. The Pt concentrations in the surface are calculated to be 5 ... continued below

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Wang, Guofeng; Van Hove, M.A.; Ross, P.N. & Baskes, M.I. March 31, 2005.

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The surface structures of cubo-octahedral Pt-Mo nanoparticles have been investigated using the Monte Carlo method and modified embedded atom method potentials that we developed for Pt-Mo alloys. The cubo-octahedral Pt-Mo nanoparticles are constructed with disordered fcc configurations, with sizes from 2.5 to 5.0 nm, and with Pt concentrations from 60 to 90 at. percent. The equilibrium Pt-Mo nanoparticle configurations were generated through Monte Carlo simulations allowing both atomic displacements and element exchanges at 600 K. We predict that the Pt atoms weakly segregate to the surfaces of such nanoparticles. The Pt concentrations in the surface are calculated to be 5 to 14 at. percent higher than the Pt concentrations of the nanoparticles. Moreover, the Pt atoms preferentially segregate to the facet sites of the surface, while the Pt and Mo atoms tend to alternate along the edges and vertices of these nanoparticles. We found that decreasing the size or increasing the Pt concentration leads to higher Pt concentrations but fewer Pt-Mo pairs in the Pt-Mo nanoparticle surfaces.

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  • Other Information: Journal Publication Date: 06/16/2005

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  • Report No.: LBNL-57417
  • Grant Number: AC03-76SF00098
  • Office of Scientific & Technical Information Report Number: 843005
  • Grant Number: DE-AC03-76SF00098
  • Grant Number: W-7405-ENG-36
  • Archival Resource Key: ark:/67531/metadc786123

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Office of Scientific & Technical Information Technical Reports

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  • March 31, 2005

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  • Dec. 3, 2015, 9:30 a.m.

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  • June 15, 2016, 1:20 p.m.

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Wang, Guofeng; Van Hove, M.A.; Ross, P.N. & Baskes, M.I. Surface Structures of Cubo-octahedral Pt-Mo Catalyst Nanoparticles from Monte Carlo Simulations, article, March 31, 2005; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc786123/: accessed December 18, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.