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• W3200413279 endingPage "6637" @default.
• W3200413279 startingPage "6624" @default.
• W3200413279 abstract "The methanol decomposition reaction has gained substantial attention due to the wide range of applications that its intermediates offer. In this work, methanol (CH 3 OH) decomposition on Copper-embedded graphene (CuG) surface has been investigated via density functional theory with Grimme-D2 dispersion correction. The charge density of the CuG surface has been analyzed and the redistribution of the electron density of the surface has been represented via the electron density difference (EDD) map. Moreover, the decomposition reaction mechanism of CH 3 OH on the CuG surface through the cleavage of C–H, O–H and C–O bonds has been investigated in detail. In the initial state, the C–O and O–H bonds of CH3OH have similar activation barriers, thereby the adsorption and degradation mechanism of the intermediate states arising through O–H bond cleavage on the CuG surface has been investigated. In addition, the charge density calculations of the transition state geometries have been conducted and examined with EDD maps. The results have revealed that the previously adsorbed oxygen molecule exhibited high catalytic activity towards O–H decomposition compared to the bare surface. The CuG surface has offered higher activity on the C–H bonds compared to the C–O bonds of the intermediate states generated by CH 3 OH decomposition. The results revealed that the proposed CuG structure can be utilized as an alternative electrode catalyst that can prevent the CO poisoning issue in direct methanol fuel cells. • Decomposition of methanol on the CuG surface has offered low activation barriers. • Cu embedding on the graphene boost the catalytic activity. • CH 3 OH.→ CH 3 O → CH 2 O → CHO → CO path is the most likely pathway • CuG would significantly reduce the catalyst cost. • CuG can utilized as an alternative catalyst to reduce the CO poisoning problem." @default.
• W3200413279 created "2021-09-27" @default.
• W3200413279 creator A5015995327 @default.
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• W3200413279 date "2023-02-01" @default.
• W3200413279 modified "2023-10-12" @default.
• W3200413279 title "Mechanism of methanol decomposition on the Cu-Embedded graphene: A DFT study" @default.
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• W3200413279 doi "https://doi.org/10.1016/j.ijhydene.2021.09.028" @default.
• W3200413279 hasPublicationYear "2023" @default.
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