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• W2885654350 abstract "It is well known that Co catalysts are efficient for ethanol steam reforming (ESR) reactions, but whether the active site is Co0, Co2+, or Co0–Co2+ is still debated. In the present work, density functional theory calculations are performed to study the reaction mechanisms of ESR over Co0, Co2+, and Co0–Co2+ sites. The mechanism of ESR on Co0 sites is CH3CH2OH → CH3CH2O → CH3CHO → CH3CO → CH3 + CO, and H2 is formed by the combination of adsorbed H species with a relatively high barrier (1.37 eV). On the CoO(1 0 0) surface, the main product CH3CHO is produced through the consecutive dehydrogenation of ethanol, but the CoO surface lacks the C–C bond activation that ESR requires. On Co catalysts with a combination of Co0 and Co2+ (Co10/CoO(1 0 0) model), a strong synergetic effect was found: On interface, it occurs through the path CH3CH2OH → CH3CH2O → CH3CHO → CH3CO, the resulting CH3CO on interface will spread to Co10 cluster and bind to OH on the interface which results from H2O dissociation on the CoO surface: CH3CO → CH3COOH (interface), and the resulting acetic acid (CH3COOH) will spread to the Co10 cluster and go on CC scission with the path CH3COOH → CH3 + trans-COOH → CH3 + CO2 + H to form CO2. On CoO parts (Co2+ sites), H2O dissociation is more facile than that on Co0 sites, and the formed OH (or O) migrates to the interface easily and reacts with CHx species to release carbon deposition. On the interface between Co0 and Co2+, some key coupling reactions related to ESR are favored, such as H2 formation, the formation of CH3COOH, and the oxidation of CHx species to release coke formation, thus leading to high activity for ESR. Possible reasons for the result that CC bond breaking can take place on Co0 sites instead of Co2+ sites have been analyzed, and it was found that Co0 sites with a large ensemble size of Co favor dissociation reactions such as CC scission. Based on the present work, it is expected that a proper catalyst for ESR reactions should have metallic sites with large ensemble size to break CC bonds and oxidized metal sites with small ensemble size to favor water dissociation as well as acetate species formation." @default.
• W2885654350 created "2018-08-22" @default.
• W2885654350 creator A5009510375 @default.
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• W2885654350 date "2018-09-01" @default.
• W2885654350 modified "2023-10-14" @default.
• W2885654350 title "The mechanism of ethanol steam reforming on the Co0 and Co2+ sites: A DFT study" @default.
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• W2885654350 doi "https://doi.org/10.1016/j.jcat.2018.07.002" @default.
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