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Based on the M06-2X density functional, the catalytic oxidation of CO by O2 over Mo-embedded graphene was investigated in detail. The model with molybdenum atom embedded in double vacancy (DV) in a graphene sheet was considered. It is found that the complete CO oxidation reactions over Mo-DV-graphene include a two-step process, in which the first step prefers to Langmuir–Hinshelwood mechanism and...
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