| Cite this article as: Yuan Li,Zheng Ling-Dan,Zhou Hui-Ying,Xu Xian-Yan. A DFT investigation on the catalytic performance of MgN4-doped graphene to CO oxidation [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 021008 (in Chinese) |
| A DFT investigation on the catalytic performance of MgN4-doped graphene to CO oxidation |
| Hits 181 Download times 300 Received:May 24, 2023 Revised:June 29, 2023 |
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| DOI
10.19855/j.1000-0364.2025.021008 |
| Key Words
MgN4-doped graphene, CO oxidation, Density functional theory(DFT) |
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| Abstract
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| Considering the catalytic performance of Mg porphyrin, a DFT investigation has been performed on CO oxidation by MgN4-doped graphene. It is found that MgN4-doped graphene shows a high structural stability. O2 is more preferred to be adsorbed on the active site and it is difficult to be dissociated. Moreover, the determined reaction barrier for CO oxidation is 0.67 eV via Eley-Rideal (ER) mechanism, comparable to that of FeC3 and AlN4-doped graphene, indicating that MgN4-doped graphene will be a potential catalyst towards CO oxidation. |
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