Mo₂C is an efficient and cost-effective catalyst for hydrogenation reactions that are crucial for chemical synthesis and renewable energy applications. In this study, we investigate the electronic and adsorption properties of orthorhombic Mo₂C (001) with three different surface terminations using density functional theory. By introducing Mo and C vacancies and substituting Mo with Ti, we evaluate the effect of defects on the electron localization function (ELF), projected density of states, and hydrogen adsorption behavior. The results show that Mo atom vacancies significantly disrupt the ELF distribution, while C atom vacancies and Ti substitutions have little effect. Tensile or compressive strain applied to the surfaces modulates the ELF for surfaces with Mo defects but has little effect on systems with C vacancies or Ti substitutions. We also examine how defects and strain affect hydrogen adsorption on the Mo₂C surfaces to understand the potential effect on catalytic performance. The findings of this study highlight the importance of defect and strain conditions in the catalytic efficiency of orthorhombic Mo₂C and offer valuable insight into designing strain- and defect-engineered catalysts with enhanced hydrogen adsorption and desorption properties, paving the way for more efficient and selective hydrogenation processes.

中文翻译：

---

用应变和缺陷调制正交 Mo2C 表面的电子特性：第一性原理计算的见解


Mo₂C 是一种高效且具有成本效益的加氢反应催化剂，对化学合成和可再生能源应用至关重要。在这项研究中，我们使用密度泛函理论研究了具有三种不同表面终端的正交 Mo₂C （001） 的电子和吸附特性。通过引入 Mo 和 C 空位并用 Ti 代替 Mo，我们评估了缺陷对电子定位函数 （ELF） 、投影态密度和氢吸附行为的影响。结果表明，Mo 原子空位显着破坏了 ELF 分布，而 C 原子空位和 Ti 取代影响不大。施加到表面的拉伸或压缩应变会调制具有 Mo 缺陷的表面的 ELF，但对具有 C 空位或 Ti 取代的系统影响不大。我们还研究了缺陷和应变如何影响 Mo₂C 表面的氢吸附，以了解对催化性能的潜在影响。本研究的结果强调了缺陷和应变条件对正交 Mo₂C 催化效率的重要性，并为设计具有增强氢吸附和解吸性能的应变和缺陷工程催化剂提供了宝贵的见解，为更高效和选择性的加氢工艺铺平了道路。