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Abstract

The decomposition reaction of methanol is currently attracting research attention due to the potential widespread applications of its end products. In this work, a periodic density functional theory (DFT) calculations have been performed to investigate the adsorption and decomposition of methanol on Ru�Pt/boron doped graphene surface. It was found that methanol (CH3OH) decomposition through O-H bond breaking to form methoxide (CH3O) as the initial step, followed by further dehydrogenation steps which generate, formaldehyde (CH2O), formyl (CHO), and carbon monoxide (CO), is found to be the most favorable reaction pathway. The results showed that CH3OH and CO groups prefer to adsorb at the Ru-top sites, while CH2OH, CH3O, CH2O, CHO, and H2 groups favor the Ru-Pt bridge sites, showing the preference of Ru atom to adsorb the active intermediates or species having lone-pair electrons. Based on the results, it was found that the energy barrier for CH3OH decomposition through the initial O-H bond breaking is less than its desorption energy of 0.95eV, showing that CH3OH prefers to undergo decomposition to CH3O rather than direct desorption. The study provides in-depth theoretical insights into the potentially enhanced catalytic activity of Ru�Pt/boron doped graphene surface for methanol decomposition reactions, thereby contributing to the understanding and designing of efficient catalyst at optimum condition. jemalyimer.9@gmail.com

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