Insight into the promotion effect of pre-covered X (C, N and O) atoms on the dissociation of water on Cu(111) surface: A DFT study
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文摘
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Complete dehydrogenation mechanisms of H2O on clean and X-covered Cu(111) were studied using periodic DFT calculations.

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The minimum energy paths for the dissociation of H2O on four types Cu(111) surfaces were identified.

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The role of the doped-C, N and O on the Cu(111) surface was discussed.

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