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• W2890186722 abstract "Oxide-based hydrogenation catalysts have attracted intensive interest, but the relationships between their composition, structure, and reaction mechanism are still ambiguous. Here, we conducted density functional theory (DFT) calculation on ethylene hydrogenation over WO3, WO2.72, WO2, and W catalysts to explore how the structure and catalytic activity change with the composition and explain why neither WO3 nor metallic W is a good hydrogenation catalyst but WO3–x is. Calculations on the geometric and electronic structures show a transition from semiconductor to metal-like with more W–W metal bonds appearing from the corresponding oxidized to metallic tungsten. Correspondingly, the H2 dissociation mechanism changes from heterotypic on the semiconductor WO3 and WO2.72 to homotypic on the metal-like WO2 and metallic W, and the adsorption strength of the dissociation product (2H) enhances from oxidized to metallic W. Calculations on the stepwise hydrogenation indicate that H2 dissociation is the rate-limiting step (RLS) for WO3 and WO2.72, whereas the following hydrogenation step (C2H5 + H → C2H6) is the RLS for WO2 and W. By linear fitting the binding energies of H2, 2H, H + C2H5, and C2H6 adsorptions, a perfect correlation between (H + C2H5) and (2H) adsorptions is observed; thus, the catalytic activity and mechanism can be evaluated using 2H adsorption behavior as the descriptor. On the basis of the calculation results, we predict that the best ethylene hydrogenation activity will show at 2 < x < 2.72 for WOx. This work suggests that controlling the composition between the stoichiometric oxide and the metal may be an effective way to develop an active hydrogenation catalyst." @default.
• W2890186722 created "2018-09-27" @default.
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• W2890186722 date "2018-09-14" @default.
• W2890186722 modified "2023-09-22" @default.
• W2890186722 title "Structure and Activity Transition from Oxidized to Metallic Tungsten for Catalytic Hydrogenation: A Density Functional Theory Study" @default.
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• W2890186722 doi "https://doi.org/10.1021/acs.jpcc.8b07513" @default.
• W2890186722 hasPublicationYear "2018" @default.
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