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Title
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Catalytic role of B atoms in CO oxidation on B-doped graphene
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Type
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JournalPaper
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Keywords
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graphene; catalyst; CO oxidation; B-doping; DFT
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Abstract
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We have performed periodic first-principles calculations to examine the catalytic activity of B-doped graphene in oxidation of CO to CO2. It is found that B atoms of B-doped graphene can provide active sites to adsorb CO and O2 molecules. Based on our results, the termolecular Eley-Rideal (TER) pathway is the most energetically relevant mechanism for the CO + O2 reaction. Compared with the single noble-metal catalysts, B-doped graphene exhibits exceptional catalytic performance to oxidize CO molecules at normal temperatures. The findings can provide guidelines for designing active metal-free catalysts by doping of graphene.
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Researchers
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Parisa Mousavian (Second Researcher), Mehdi D. Esrafili (First Researcher)
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