For the study of the performance of the Co single-atom catalyst supported by nitrogen-doped carbon material(NC),the first principle calculation method is used to calculate the structure of Co single-atom supported by NC and the role of Co-N4 catalyst in the oxidation process of benzyl alcohol(BnOH).The results showed that:NC with the di-vacancy defect is more conducive to the anchoring of Co atoms than the NC with the single-vacancy defect.Calculations show that after the activation of O2 molecules by Co atoms,benzaldehyde is obtained by the reaction of the activated oxygen with BnOH,and the energy difference between BnOH and benzaldehyde is favourable for the reaction to proceed in a positive direction.The calculations provide a theoretical basis for the study of the reaction.
关键词
第一性原理/单原子催化剂/钴原子/苯甲醇氧化/氮掺杂碳
Key words
first principle/single-atom catalyst/cobalt atoms/benzyl alcohol oxidation/nitrogen-doped carbon materials
维普
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