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- W2609754423 abstract "Our present study indicates that solvent effect can alter CH3OH decomposition pathways and identifies for the first time the presence of a dual reaction mechanism for CH3OH heterolytic decomposition that proceeds through formation of CH2OH and CH3O intermediates, whereas only initial C-H bond dissociation mechanism is identified in homolytic pathways. Furthermore, the homolytic and heterolytic pathways may be able to occur simultaneously on Pt(1 1 1) based on our DFT calculations. The present study can provide a new insight into modeling dehydrogenation reactions in aqueous-phase and help to achieve the ultimate goal of the design of Pt-based alloy electrocatalysts for CH3OH decomposition." @default.
- W2609754423 created "2017-05-05" @default.
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- W2609754423 date "2017-07-01" @default.
- W2609754423 modified "2023-09-28" @default.
- W2609754423 title "DFT-based study on the optimal CH3OH decomposition pathways in aqueous-phase: Homolysis versus heterolysis" @default.
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- W2609754423 doi "https://doi.org/10.1016/j.cplett.2017.04.087" @default.
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