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• W3204672060 endingPage "132784" @default.
• W3204672060 startingPage "132784" @default.
• W3204672060 abstract "The catalytic active sites over the universal Cu-ZnO based catalysts for CO2 hydrogenation to methanol are still the subject of intense debate. Herein, unified first-principle calculations for the CO2 conversion processes over the controversial catalytic active sites, i.e., Cu crystal steps, Zn-doped Cu sites, Cu/ZnO interfaces, and the Cu and Zn closest packing crystal facets, are implemented, which is verified with the experimental facts based on support-free catalysts of porous hollow nanospheres that eliminate the interferences from the catalyst supports. We discover that the enhanced catalytic activity corresponds to the uplifted and spin-polarized density of states owing to the hybridization of Cu and Zn species, and prove that Cu/ZnO interfaces and Zn-doped Cu sites play significant roles among the catalytic active sites, and successively participate in the CO2 conversion, of which initial step should primarily be the hydrogen-free CO2 dissociation, differing from the preconceived viewpoint of hydrogen-assisted dissociation of CO2." @default.
• W3204672060 created "2021-10-11" @default.
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• W3204672060 date "2022-02-01" @default.
• W3204672060 modified "2023-10-17" @default.
• W3204672060 title "Causation of catalytic activity of Cu-ZnO for CO2 hydrogenation to methanol" @default.
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• W3204672060 doi "https://doi.org/10.1016/j.cej.2021.132784" @default.
• W3204672060 hasPublicationYear "2022" @default.
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