| 引用本文格式: Yan Yi-Fan,Li Xiu-Mei,Du Jun-Mei,Wang Hong-Yan. First-principles studty of high-efficiency single-atom catalysts supported on TM@Nb2CF2 [J]. J. At. Mol. Phys., 2026, 43: 041008 (in Chinese) [严逸凡,李秀梅,杜俊梅,王红艳. 高效单原子催化剂TM@Nb2CF2的第一性原理研究 [J]. 原子与分子物理学报, 2026, 43(4): 041008] |
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| 高效单原子催化剂TM@Nb2CF2的第一性原理研究 |
| First-principles studty of high-efficiency single-atom catalysts supported on TM@Nb2CF2 |
| 摘要点击 550 全文点击 230 投稿时间：2025-04-26 修订日期：2025-05-09 |
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| DOI编号
10.19855/j.1000-0364.2026.041008 |
| 中文关键词
MXene 单原子催化剂 析氧反应 氧还原反应 第一性原理 |
| 英文关键词
MXene Single-atom catalysts (SACs) Oxygen evolution reaction (OER) Oxygen reduction reaction (ORR) first-principles calculations |
| 基金项目
四川省科技厅重点研发项目 |
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| 中文摘要
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| 氧析出反应(OER)和氧还原反应(ORR)是可再生能源转换与能源存储技术中的关键电化学过程，其反应效率直接影响燃料电池、金属-空气电池等能源器件的性能. 本研究采用基于密度泛函理论的第一性原理方法，系统研究了过渡金属（TM）负载于氟缺陷的Nb2CF2–MXene基形成的单原子催化剂（SACs）的OER/ORR催化性能. 研究结果表明TM@Nb2CF2掺杂结构表现出良好热力学稳定性和金属性质. 其对氧气负载能力和反应的自由能图表明掺杂结构具有良好的OER/ORR催化潜力. 此外不同TM原子的掺杂会影响材料的d带中心位置，TM原子作为Nb原子层到O2分子的电荷转移过程中的媒介，直接影响催化反应的过电位. |
| 英文摘要
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| The oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) are key electrochemical processes in renewable energy conversion and energy storage technologies. Their reaction efficiency directly impacts the performance of energy devices such as fuel cells and metal-air batteries. In this study, we employed first-principles calculations based on density functional theory (DFT) to systematically investigate the OER/ORR catalytic performance of single-atom catalysts (SACs) formed by transition metal (TM) anchored on fluorine-defective Nb2CF2 MXene substrates. The results demonstrate that the TM@Nb2CF2 doped structures exhibit excellent thermodynamic stability and metallic properties. Their oxygen adsorption capacity and reaction free energy diagrams suggest that these doped structures possess promising OER/ORR catalytic potential. Furthermore, doping with different TM atoms influences the position of the d-band center. The TM atoms act as mediators in the charge transfer process from the Nb atomic layer to O2 molecules, directly affecting the overpotential of the catalytic reactions. |
