Abstract
This paper studies the catalytic performance and resistance to electrochemical damage of different catalysts in fuel cells by DFT calculations. The most commonly used platinum particle catalysts (Pt (111) surface) and three kinds of graphene-based platinum single-atom catalysts (G-N1-Pt, G-N2-Pt and G-N4-Pt) are selected as research objects. Based on Norskov's classical electrochemical theory, the step diagrams of hydrogen oxidation reaction (HOR) and oxygen reduction reaction (ORR) under the standard reaction conditions and the interference with the addition of SO3− groups are calculated. Combined with the actual adsorption situation in the intermediate steps of the reaction, the catalytic performance of the standard reaction and the catalytic performance under the interference of SO3− groups are compared. For HOR reaction and ORR reaction, the catalysts with the best catalytic ability and anti-interference ability are G-N1-Pt catalyst and G-N2-Pt catalyst, respectively. A catalyst selection principle that balances activation performance and anti-interference performance in fuel cells is proposed.
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