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- W3034265117 endingPage "111046" @default.
- W3034265117 startingPage "111046" @default.
- W3034265117 abstract "It is crucial to explore the best active center for a catalyst in heterogeneous catalysis. Here we probe the performance of B single-atom doped Cu catalyst and the corresponding pure metal catalyst in water-gas shift reaction (WGSR) through density functional theory (DFT). The results show that Cu catalyst modified by B single-atom obtained unprecedented catalytic property compared to the corresponding pure metal catalyst, which is due to the special active site for water dissociation that the embedded B single-atom creates two heterogeneous Cu atoms with different electronic structures. Moreover, due to its charming electronic property, B atom can act as a charge transfer medium, freely switching between anionic and cationic states. More importantly, the synergy of heterogeneous Cu atoms reduces the activation energy barrier of the rate-limiting step (water dissociation) by 0.11 eV on B-doped Cu surface in WGSR. Electronic structure analysis emerges a downshifted d-band center of surface Cu atoms coordinated with B atom and an upshifted d-band center of those by Cu-Cu coordination originated from strain and ligand effects. The findings aim to provide deep insights for people to design new catalysts using earth-abundant elements in WGSR." @default.
- W3034265117 created "2020-06-19" @default.
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- W3034265117 creator A5014129171 @default.
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- W3034265117 date "2020-09-01" @default.
- W3034265117 modified "2023-09-25" @default.
- W3034265117 title "Ensemble effect of heterogeneous Cu atoms promoting water-gas shift reaction" @default.
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- W3034265117 doi "https://doi.org/10.1016/j.mcat.2020.111046" @default.
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