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• W2004367507 startingPage "1664" @default.
• W2004367507 abstract "Abstract Cu-based catalysts have been widely used for hydrogen production from methanol decomposition, methanol oxidation and steam reforming of methanol (MSR). In this study, we have systematically identified possible reaction paths for the thermodynamics and dynamics involved in the three reactions on a Cu(111) surface at the molecular level. We find that the reaction paths of the three reactions are the same at the beginning, where methanol scission is favourable involving O–H bond scission followed by sequential dehydrogenation to formaldehyde. Formaldehyde is an important intermediate in the three reactions, where direct dehydrogenation of formaldehyde to CO is favourable for methanol decomposition; for methanol oxidation, formaldehyde tends to react with oxygen to form dioxymethylene through C–H bond breaking and finally the end products are mainly CO 2 and hydrogen; for MSR, formaldehyde tends to react with hydroxyl to form hydroxymethoxy through formic acid and formate formation, followed by dissociation to CO 2 . CH 2 O formation from methoxy dehydrogenation is considered to be the rate-limiting step for the three reactions. In general, the thermodynamic and kinetic preference of the three reactions shows the order methanol oxidation > MSR > methanol decomposition. Methanol oxidation and MSR are faster than methanol decomposition by about 500 and 85 times at typical catalytic conditions (e.g., 523 K), respectively. The result may be useful for computational design and optimization of Cu-based catalysts." @default.
• W2004367507 created "2016-06-24" @default.
• W2004367507 creator A5049231950 @default.
• W2004367507 creator A5081931051 @default.
• W2004367507 creator A5083218799 @default.
• W2004367507 creator A5090932678 @default.
• W2004367507 date "2014-01-01" @default.
• W2004367507 modified "2023-10-16" @default.
• W2004367507 title "Insights into the reaction mechanisms of methanol decomposition, methanol oxidation and steam reforming of methanol on Cu(111): A density functional theory study" @default.
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• W2004367507 doi "https://doi.org/10.1016/j.ijhydene.2013.11.048" @default.
• W2004367507 hasPublicationYear "2014" @default.

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