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- W3108085893 endingPage "111060" @default.
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- W3108085893 abstract "Transition metal alloys have been proposed as an effective strategy to achieve effective and selective heterogeneous catalysts for the industrially important hydrogen production reaction. First-principles calculations have been performed to explore catalytic activity of PtnCu(111) (n = 1–3) surface alloys, in which the Pt monomer, Pt dimer, or Pt trimer is incorporated into the surface layer of Cu(111), for the water-gas shift reaction (WGSR). Our results reveal that the Pt monomer-doped Cu(111) surface show much lower barrier for the H migration on PtnCu(111) surface alloys, which promotes the hydrogen production reaction. The investigation of the local s- and p-projected density states indicates that the extension distribution of state density above the Fermi level plays a important role for the activity of the H on the PtnCu(111) surface alloys." @default.
- W3108085893 created "2020-12-07" @default.
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- W3108085893 date "2021-03-01" @default.
- W3108085893 modified "2023-09-26" @default.
- W3108085893 title "The catalytic activity of Pt atomic-doped Cu(111) surface alloy for the water dissociation reaction" @default.
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- W3108085893 doi "https://doi.org/10.1016/j.chemphys.2020.111060" @default.
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