4.4 Article

Hydrogen Adsorption on Ordered and Disordered Pt-Ni Alloys

期刊

TOPICS IN CATALYSIS
卷 63, 期 7-8, 页码 714-727

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SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s11244-020-01338-4

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资金

  1. U.S. Department of Energy, Office of Science, Basic Energy Sciences, Catalysis Science Program [DE-SC0018408]
  2. National Energy Research Scientific Computing Center, an Office of Science User Facility - Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
  3. U.S. Department of Energy [DE-AC02-07CH11358]
  4. U.S. Department of Energy (DOE) [DE-SC0018408] Funding Source: U.S. Department of Energy (DOE)

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The bulk properties and chemical reactivity of disordered Pt-Ni alloys in the A1 (fcc) structure are investigated using different methods: Virtual Crystal Approximation (VCA), Korringa-Kohn-Rostoker Coherent Potential Approximation (KKR-CPA), and large explicit supercells generated using Super-Cell Random Approximates (SCRAPs). While VCA predicts lattice constants that closely follow Vegard's law, the large supercells and KKR-CPA predict lattice constants that are consistently larger than Vegard's law. KKR-CPA results closely agree with those from the large supercells for the disordered alloys, producing similar projected density of states and magnetic moment across the composition range. For instance, while VCA predicts the disordered alloys to be non-magnetic at a Pt concentration (x(Pt)) >= 0.5, KKR-CPA and SCRAPs predict the disordered alloys to remain ferromagnetic to higher Pt concentrations. Asx(Pt)decreases, the adsorption of H becomes more exothermic on bulk-terminated (111) surfaces but less exothermic on Pt monolayer-terminated (111) surfaces due largely to strain effects. (111) surfaces cut from the large supercells predict average H adsorption energies on the disordered alloys similar to those on the ordered phases of the same compositions, while VCA predicts H adsorption to be more exothermic.

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