| 高鑫海,王婉楠,石涛,任瑞鹏,吕永康.FeMo双原子催化CO2氧化C3H8反应机理的DFT研究[J].分子催化(中英文),2025,39(3):208-215 |
| FeMo双原子催化CO2氧化C3H8反应机理的DFT研究 |
| A DFT Study on the CO2 Oxidation of C3H8 by FeMo Dual-atom Catalytic Center |
| 投稿时间：2025-02-18 修订日期：2025-03-21 |
| DOI：10.16084/j.issn1001-3555.2025.03.002 |
| 中文关键词: 双原子催化 FeMo DFT C3H8 CO2 C2N |
| 英文关键词:dual-atom catalysis FeMo DFT C3H8 CO2 C2N |
| 基金项目:国家自然科学基金项目(21776196、51778397); 山西省自然科学基金项目(202203021211181)[National Natural Science Foundation Project (21776196、51778397); Natural Science Foundation of Shanxi Province (202203021211181)]. |
|
| 摘要点击次数: 0 |
| 全文下载次数: 0 |
| 中文摘要: |
| CO2氧化C3H8脱氢反应可有效抑制过度脱氢现象并提高丙烯产率, 但如何设计高效催化剂是关键. 本研究构建了Fe/Mo-C2N和Fe/MoS-C2N两种催化剂模型, 并基于密度泛函理论探索了C3H8和CO2在催化剂表面的反应机理. 研究结果表明, 所构建的催化剂可以实现FeMo双原子同步活化C3H8和CO2, C3H8+CO2→CH3CHCH3+COOH→CH3CHCH2+CO+H2O为最优路径. 差分电荷分析结果显示, S掺杂促进了Mo原子向CO2的电荷转移, 从而提升催化活性. 本研究可为设计CO2氧化C3H8 脱氢反应催化剂提供理论依据. |
| 英文摘要: |
| The dehydrogenation reaction of C3H8 via CO2 oxidation can effectively inhibit the excessive dehydrogenation phenomenon and improve the propylene yield, but how to design an efficient catalyst is a key challenge. In this study, two catalyst models of Fe/Mo-C2N and Fe/MoS-C2N were constructed, and the reaction mechanism of C3H8 and CO2 on the surface of the catalyst was explored based on density functional theory (DFT). The results show that the proposed catalysts enable the simultaneous activation of C3H8 and CO2 via FeMo dual-atom sites, with the optimal pathway proceeding as follows: C3H8+CO2→CH3CHCH3+COOH→CH3CHCH2+CO+H2O. The results of charge density difference analysis demonstrated that S doping promotes the charge transfer from Mo atom to CO2, thereby enhancing the catalytic activity. This study can provide a theoretical basis for the rational design of catalysts for CO2 oxidation C3H8 dehydrogenation. |
| HTML 查看全文 查看/发表评论 下载PDF阅读器 |
