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• W2890150229 abstract "Since the discovery that ceria is an active catalyst for selective hydrogenation of alkynes, there has been much debate on the catalytic mechanism. In this work, we propose, based on density functional theory (DFT) investigations, a mechanism that involves the heterolytic dissociation of H2 at oxygen vacancies of CeO2(111), facilitated by frustrated Lewis pairs consisting of spatially separated O and Ce sites. The resulting O-H and Ce-H species effectively catalyze the hydrogenation of acetylene, avoiding the overstabilization of the C2H3* intermediate in a previously proposed mechanism. On the basis of our mechanism, we propose the doping of ceria by Ni as a means to create oxygen vacancies. Interestingly, the Ni dopant is not directly involved in the catalytic reaction, but serves as a single-atom promoter. Experimental studies confirm the design principles and demonstrate much higher activity for Ni-doped ceria in selective hydrogenation of acetylene. The combined results from DFT calculations and experiment provide a basis to further develop selective hydrogenation catalysts based on earth-abundant materials." @default.
• W2890150229 created "2018-09-27" @default.
• W2890150229 creator A5000909352 @default.
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• W2890150229 date "2018-09-17" @default.
• W2890150229 modified "2023-10-05" @default.
• W2890150229 title "Design of Effective Catalysts for Selective Alkyne Hydrogenation by Doping of Ceria with a Single-Atom Promotor" @default.
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• W2890150229 doi "https://doi.org/10.1021/jacs.8b07789" @default.
• W2890150229 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30222338" @default.
• W2890150229 hasPublicationYear "2018" @default.
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