In this paper, the ORR activity of Pt/Co 3 O 4 -modified N-doped graphene electrocatalysts was investigated based on DFT theory. The Dmol 3 module in Materials Studio software was used to optimize the construction of NG models under different doping conditions and to calculate the adsorption and desorption properties of oxygen molecules by optimizing the conformation of Pt 13 clusters and substrates. A comparative analysis revealed that the Co 3 O 4 modification reduced the oxygen adsorption energy of the Pt/G catalyst. However, after N doping, the oxygen adsorption energy of Pt/Co 3 O 4 /NG was superior to that of Pt/NG. After theoretical analysis, it was determined that it was because the doping of N atoms in graphene could promote the release of oxygen vacancies in Co 3 O 4 and strengthen the adsorption interaction between Pt and graphene carriers to improve the oxygen adsorption energy.
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Liu et al. (2024) studied this question.
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