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• W2015296648 abstract "The strong Mo–O bond strength provides promising reactivity of Mo-based catalysts for the deoxygenation of biomass-derived oxygenates. Combining the novel dimer saddle point searching method with periodic spin-polarized density functional theory calculations, we investigated the reaction pathways of a acetaldehyde decomposition on the clean Mo(110) surface. Two reaction pathways were identified, a selective deoxygenation and a nonselective fragmentation pathways. We found that acetaldehyde preferentially adsorbs at the pseudo 3-fold hollow site in the η2(C,O) configuration on Mo(110). Among four possible bond (β-C–H, γ-C-H, C–O and C–C) cleavages, the initial decomposition of the adsorbed acetaldehyde produces either ethylidene via the C–O bond scission or acetyl via the β-C–H bond scission while the C–C and the γ-C-H bond cleavages of acetaldehyde leading to the formation of methyl (and formyl) and formylmethyl are unlikely. Further dehydrogenations of ethylidene into either ethylidyne or vinyl are competing and very facile with low activation barriers of 0.24 and 0.31 eV, respectively. Concurrently, the formed acetyl would deoxygenate into ethylidyne via the C–O cleavage rather than breaking the C–C or the C–H bonds. The selective deoxygenation of acetaldehyde forming ethylene is inhibited by the relatively weaker hydrogenation capability of the Mo(110) surface. Instead, the nonselective pathway via vinyl and vinylidene dehydrogenations to ethynyl as the final hydrocarbon fragment is kinetically favorable. On the other hand, the strong interaction between ethylene and the Mo(110) surface also leads to ethylene decomposition instead of desorption into the gas phase." @default.
• W2015296648 created "2016-06-24" @default.
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• W2015296648 date "2012-02-27" @default.
• W2015296648 modified "2023-09-27" @default.
• W2015296648 title "On the Reaction Mechanism of Acetaldehyde Decomposition on Mo(110)" @default.
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• W2015296648 doi "https://doi.org/10.1021/cs3000039" @default.
• W2015296648 hasPublicationYear "2012" @default.
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