A Theoretical Investigation on CO Oxidation by Single-Atom Catalysts M1 /γ-Al2 O3 (M=Pd, Fe, Co, and Ni)

ChemCatChem
Tao YangMasahiro Ehara

Abstract

Single-atom catalysts have attracted much interest recently because of their excellent stability, high catalytic activity, and remarkable atom efficiency. Inspired by the recent experimental discovery of a highly efficient single-atom catalyst Pd1/γ-Al2O3, we conducted a comprehensive DFT study on geometries, stabilities and CO oxidation catalytic activities of M1/γ-Al2O3 (M=Pd, Fe, Co, and Ni) by using slab-model. One of the most important results here is that Ni1/Al2O3 catalyst exhibits higher activity in CO oxidation than Pd1/Al2O3. The CO oxidation occurs through the Mars van Krevelen mechanism, the rate-determining step of which is the generation of CO2 from CO through abstraction of surface oxygen. The projected density of states (PDOS) of 2p orbitals of the surface O, the structure of CO-adsorbed surface, charge polarization of CO and charge transfer from CO to surface are important factors for these catalysts. Although the binding energies of Fe and Co with Al2O3 are very large, those of Pd and Ni are small, indicating that the neighboring O atom is not strongly bound to Pd and Ni, which leads to an enhancement of the reactivity of the O atom toward CO. The metal oxidation state is suggested to be one of the crucial fac...Continue Reading

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Citations

Jul 31, 2018·Physical Chemistry Chemical Physics : PCCP·Ming-An YuSen Lin
Aug 7, 2018·Angewandte Chemie·Sharon MitchellJavier Pérez-Ramírez
Jan 22, 2019·Chemical Record : an Official Publication of the Chemical Society of Japan ... [et Al.]·Masahiro Ehara, U Deva Priyakumar
Jul 10, 2019·Advanced Materials·Xuning LiBin Liu
Mar 19, 2021·Physical Chemistry Chemical Physics : PCCP·Jiande GuJerzy Leszczynski
Jul 24, 2021·Dalton Transactions : an International Journal of Inorganic Chemistry·Chunyan SunXue-Rong Shi
Oct 16, 2019·Chemical Reviews·Manoja K SamantarayJean-Marie Basset
Oct 22, 2020·Chemical Reviews·Selina K KaiserJavier Pérez-Ramírez
Aug 14, 2020·Journal of the American Chemical Society·Bidyut B SarmaGonzalo Prieto
Sep 11, 2021·The Journal of Physical Chemistry. a·Jing WangJerzy Leszczynski

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Methods Mentioned

BETA
X‐ray

Software Mentioned

Vienna Ab Initio Simulation Package ( VASP )

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