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Hydrogen Adsorption on Ordered and Disordered Pt-Ni Alloys

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Abstract

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 (xPt) ≥ 0.5, KKR-CPA and SCRAPs predict the disordered alloys to remain ferromagnetic to higher Pt concentrations. As xPt 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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Acknowledgements

We dedicate this article to Professor Manos Mavrikakis in honor of his 2019 Gabor A. Somorjai Award for Creative Research in Catalysis. Modeling and simulation work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Catalysis Science Program, under Award No. DE-SC0018408 and was performed at Louisiana State University using high-performance computing resources provided by LSU (hpc.lsu.edu) and by the National Energy Research Scientific Computing Center, an Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. Computational materials software development was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Science & Engineering Division and was done at Ames Laboratory. Ames Laboratory is operated by Iowa State University for the U.S. Department of Energy under Contract No. DE-AC02-07CH11358.

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Authors and Affiliations

  1. Cain Department of Chemical Engineering, Louisiana State University, Baton Rouge, LA, 70803, USA

    Shengjie Zhang, William A. Shelton & Ye Xu

  2. Department of Materials Science & Engineering, Iowa State University, Ames, IA, 50011, USA

    Duane D. Johnson

  3. Ames Laboratory, U.S. Department of Energy, Ames, IA, 50011, USA

    Duane D. Johnson & William A. Shelton

  4. Center for Computation and Technology, Louisiana State University, Baton Rouge, LA, 70803, USA

    William A. Shelton

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Zhang, S., Johnson, D.D., Shelton, W.A. et al. Hydrogen Adsorption on Ordered and Disordered Pt-Ni Alloys. Top Catal 63, 714–727 (2020). https://doi.org/10.1007/s11244-020-01338-4

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