MXenes have attracted great attention in the fields of energy conversion and catalysis, and have proved to be an effective supporting material for single atom catalysts (SACs). In the present study, we investigated the catalytic activity of a series mono‐atomic transition‐metal atoms supported by MXenes M₂NO₂ for oxygen evolution reaction (OER) via first principle calculation. Particularly, single atom Cu site on Ti₂NO₂ having the lowest overpotentials of 0.24 V and bonding with the reaction intermediates moderately, is the most active SAC for OER. Energetically, Cu atom prefers to be mono‐atomically anchored on Ti₂NO₂ instead of aggregating. Plus, Cu anchoring enhance the electronic states around Fermi level. Additionally, ab‐initio molecular dynamics simulations show that Cu atom is anchored on Ti₂NO₂, stable and isolatable at 300 K. Studies on the small molecule adsorption on Cu‐Ti₂NO₂ further prove the potential applications of Cu−Ti₂NO₂ as active SACs for OER. Our results broaden the perception of MXenes and guide the exploration of non‐noble metal based OER electrocatalysts.

中文翻译：

---

铜固定的Ti2NO2作为氧气分解反应的高性能电催化剂：密度泛函理论研究

MXene在能量转换和催化领域引起了极大的关注，并已被证明是单原子催化剂（SAC）的有效载体材料。在本研究中，我们通过第一原理计算研究了由MXenes M ₂ NO ₂支撑的一系列单原子过渡金属原子对氧释放反应（OER）的催化活性。特别地，Ti ₂ NO ₂上的单原子Cu位具有最低的0.24 V超电势并且适度地与反应中间体键合，是OER活性最高的SAC。从能量上讲，Cu原子更倾向于单原子地锚定在Ti ₂ NO _2上而不是汇总。另外，铜锚固可增强费米能级附近的电子态。此外，从头开始的分子动力学模拟表明，Cu原子锚固在Ti ₂ NO _2上，在300 K下稳定且可分离。对小分子吸附在Cu-Ti ₂ NO _{2上的研究}进一步证明了Cu-Ti ₂的潜在应用NO ₂作为OER的活性SAC。我们的结果拓宽了对MXene的认识，并指导了基于非贵金属的OER电催化剂的探索。