Hydrogen Adsorption on Ordered and Disordered Pt-Ni Alloys

Zhang, Shengjie; Johnson, Duane D.; Shelton, William A.; Xu, Ye

doi:10.1007/s11244-020-01338-4

Title: Hydrogen Adsorption on Ordered and Disordered Pt-Ni Alloys

Journal Article · Mon Jul 27 00:00:00 EDT 2020 · Topics in Catalysis

DOI:https://doi.org/10.1007/s11244-020-01338-4· OSTI ID:1645121

Zhang, Shengjie ^[1];

^[2];

^[3];

^[1]

Louisiana State Univ., Baton Rouge, LA (United States)
Iowa State Univ., Ames, IA (United States); Ames Lab., Ames, IA (United States)
Louisiana State Univ., Baton Rouge, LA (United States); Ames Lab., Ames, IA (United States)

The bulk properties and chemical reactivity of disordered Pt-Ni alloys in the A1 (fcc) structure are investigated herein 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. As x_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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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Iowa State Univ., Ames, IA (United States); Louisiana State Univ., Baton Rouge, LA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: SC0018408; AC02-07CH11358; AC02-05CH11231

OSTI ID:: 1645121

Alternate ID(s):: OSTI ID: 1656762

Report Number(s):: IS-J-10,277

Journal Information:: Topics in Catalysis, Vol. 63, Issue 7-8; ISSN 1022-5528

Publisher:: SpringerCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 5 works

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