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- W4319059968 abstract "Partial oxidation of methane (CH4) to methanol (CH3OH) remains a great challenge in the field of catalysis due to its low selectivity and productivity. Herein, Ag–O–Ag/graphene and Cu–O–Ag/graphene composite catalysts are proposed to oxidize methane (CH4) to methanol (CH3OH) by using the first-principles calculations. It is shown that reactive oxygen species (μ-O) on both catalysts can activate the C–H bond of CH4, and in addition to CH4 activation, the catalytic activity follows the order of Ag–O–Ag/graphene (singlet) > Ag–O–Ag/graphene (triplet) ≈ Cu–O–Ag/graphene (triplet) > Cu–O–Ag/graphene (singlet). For CH3OH* formation, the catalytic activity follows the order of Cu–O–Ag/graphene (triplet) > Ag–O–Ag/graphene (triplet) > Ag–O–Ag/graphene (singlet) > Cu–O–Ag/graphene (singlet). It can be inferred that the introduction of Cu not only reduces the use of noble metal Ag but also exhibits a catalytic effect comparable to that of the Ag–O–Ag/graphene catalyst. Our findings will provide a new avenue for understanding and designing highly effective catalysts for the direct conversion of CH4 to CH3OH." @default.
- W4319059968 created "2023-02-04" @default.
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- W4319059968 date "2023-02-03" @default.
- W4319059968 modified "2023-09-29" @default.
- W4319059968 title "Partial Oxidation of Methane to Methanol on the M–O–Ag/Graphene (M = Ag, Cu) Composite Catalyst: A DFT Study" @default.
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- W4319059968 doi "https://doi.org/10.1021/acs.langmuir.2c03305" @default.
- W4319059968 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36734609" @default.
- W4319059968 hasPublicationYear "2023" @default.
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