The electrochemical nitrogen reduction reaction (NRR) is considered as a promising alternative to the traditional Haber–Bosch process, but the development of a highly active and selective electrocatalyst remains a great challenge. In this research, density functional theory calculations are performed to screen a series of heteronuclear and homonuclear transition metal dimers anchored on nitrogen‐doped graphene (M₁M₂@N6 and M₁M₁@N6, M₁, M₂ = Mn, Fe, Co, Ni, Mo) for NRR. Among them, heteronuclear CoMo@N6 is screened out as the most promising electrocatalyst because of its high selectivity, activity, and stability. This work not only predicts a promising electrocatalyst candidate for NRR, but also provides a useful guideline for the rational design of heteronuclear double atom catalysts.

中文翻译：

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双原子催化剂：氮掺杂石墨烯上固定的异核过渡金属二聚体，作为氮还原反应的优良电催化剂

电化学氮还原反应（NRR）被认为是传统Haber-Bosch工艺的有前途的替代方法，但是开发高活性和选择性的电催化剂仍然是一个巨大的挑战。在这项研究中，进行密度泛函理论计算，以筛选锚固在氮掺杂石墨烯上的一系列异核和同核过渡金属二聚体（M ₁ M ₂ @ N6和M ₁ M ₁ @ N6，M ₁，M ₂= NRR的Mn，Fe，Co，Ni，Mo）。其中，由于杂核CoMo @ N6的高选择性，活性和稳定性，因此被筛选为最有希望的电催化剂。这项工作不仅预测了NRR的有希望的电催化剂候选者，而且为合理设计异核双原子催化剂提供了有用的指导。