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- W2966898983 abstract "Abstract Recently experiments proved that Pd catalyst modified with subsurface B atoms had ultra selectivity in selected partial hydrogenation reaction. To make clear the effect of interstitial B atom, the structures, stabilities and electronic properties of PdnB (n = 1–10) clusters have been analyzed by density functional theory. B atom takes residence in octahedral positions of the Pdn, which just is interstitial lattice sites of Pd catalyst. B atom is easily incorporated into when Pd:B ≧ 6:1. The magic numbers of PdnB(n = 1–10) clusters is 6. The Pd6B happens to be the unit structure of Pd-B catalyst. Based on the analysis of structure parameters, electronic properties and d-band of Pd6B, we conclude that the improvement of Pd catalyst by interstitial B atom is mainly due to lattice expansion, strong electronic effect and hindering interstitial H atom." @default.
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- W2966898983 date "2019-09-01" @default.
- W2966898983 modified "2023-09-24" @default.
- W2966898983 title "The structures, stabilities and electronic properties of PdnB (n = 1–10) clusters" @default.
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- W2966898983 doi "https://doi.org/10.1016/j.comptc.2019.112554" @default.
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