Abstract Transition metal (TM) modification is an effective method to improve the catalytic properties of MXenes for hydrogen evolution reaction (HER). We implanted TM atoms into MXenes to avoid the atomic aggregation of traditional TM modification. The HER catalytic properties of M2CO2 (M = Ti, V, Hf, Zr and Ta) after implanting TM atoms are studied by density functional theory (DFT) calculations. The results showed that the implantation of TM atoms could change the conductivities of MXenes and the differential Gibbs free energies of HER. Good HER catalytic activity and metallic conductivity could be simultaneously achieved for some MXenes with TM atoms implantation. The change law of Gibbs free energies showed a periodic law when MXenes were implanted different TM elements, which is related with the periodic change of the electronegativity of TM elements. A number of M2CO2 (M = Ti, Hf, Zr and Ta) were proved to be good HER catalysts after implanting TM atoms.

中文翻译：

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过渡金属原子注入 MXenes (M2CO2) 以增强电催化析氢反应

摘要 过渡金属 (TM) 改性是提高 MXenes 对析氢反应 (HER) 催化性能的有效方法。我们将 TM 原子​​注入到 MXenes 中，以避免传统 TM 修饰的原子聚集。通过密度泛函理论 (DFT) 计算研究了注入 TM 原子​​后 M2CO2 (M = Ti、V、Hf、Zr 和 Ta) 的 HER 催化性能。结果表明，TM原子的注入可以改变MXenes的电导率和HER的微分吉布斯自由能。对于一些具有 TM 原子​​注入的 MXenes，可以同时实现良好的 HER 催化活性和金属导电性。当MXenes被植入不同的TM元素时，吉布斯自由能的变化规律表现出周期性规律，这与TM元素电负性的周期性变化有关。许多 M2CO2（M = Ti、Hf、Zr 和 Ta）在注入 TM 原子​​后被证明是良好的 HER 催化剂。