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

Journal Article · Thu Mar 31 04:00:00 EST 2005

DOI:https://doi.org/10.1021/jp050116n· OSTI ID:843005

Wang, Guofeng ^[1]; Van Hove, M A; Ross, P N; Baskes, M I

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1. LBNL Library

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.

• Research Organization: Ernest Orlando Lawrence Berkeley National Laboratory, Berkeley, CA (US)
• Sponsoring Organization: USDOE Director. Office of Science. Office of Basic Energy Sciences. Materials Science and Engineering Division. Contracts DE-AC03-76SF00098 and W-7405-ENG-36
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 843005
• Report Number(s): LBNL--57417
• Country of Publication: United States
• Language: English

Related Subjects

30 DIRECT ENERGY CONVERSION
36 MATERIALS SCIENCE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ALLOYS
ATOMIC DISPLACEMENTS
ATOMS
CATALYSTS
MONTE CARLO METHOD
nanoparticles bimetallic alloys theory modeling