| 引用本文格式: 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., 2025, 42(2): 021008 (in Chinese) 袁利,郑灵丹,周慧颖,徐先燕. MgN4掺杂石墨烯CO氧化催化活性的密度泛函研究 [J]. 原子与分子物理学报, 2025, 42(2): 021008] |
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| MgN4掺杂石墨烯CO氧化催化活性的密度泛函研究 |
| A DFT investigation on the catalytic performance of MgN4-doped graphene to CO oxidation |
| 摘要点击 180 全文点击 299 投稿时间：2023-05-24 修订日期：2023-06-29 |
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| DOI编号
10.19855/j.1000-0364.2025.021008 |
| 中文关键词
MgN4掺杂石墨烯、CO氧化、密度泛函理论 |
| 英文关键词
MgN4-doped graphene, CO oxidation, Density functional theory(DFT) |
| 基金项目
广东省基础与应用基础研究基金（No. 2020A1515010163） |
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| 中文摘要
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| 鉴于镁卟啉所呈现的催化活性, 采用密度泛函理论考察了MgN4结构掺杂石墨烯的CO氧化催化活性. 研究发现MgN4掺杂石墨烯具有良好的结构稳定性, O2优先吸附在金属活性位点且不易解离. 其CO氧化以Eley-Rideal (ER) 机理实现, 决速步能垒仅为0.67 eV, 与FeC3、AlN4掺杂石墨烯具有相当的催化活性. MgN4掺杂石墨烯有望是一种具有潜在CO氧化催化活性的催化剂. |
| 英文摘要
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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. |
