The electrocatalytic nitrogen reduction reaction (NRR) under ambient conditions has been proposed as a sustainable alternative for nitrogen fixation and ammonia production in environmental and renewable energy fields. Carbon-based materials have been demonstrated as a kind of potential catalyst for the NRR. Doping heteroatoms is a feasible strategy to improve the catalytic activity of carbon-based catalysts. The doped element was usually determined by trial-and-error methods. Herein, using density functional theory (DFT) methods, we explored the NRR catalytic activity of p-block dual-element doped graphene nanoribbons. An intrinsic descriptor was found and used to characterize the catalytic activity of dual-element doped graphene nanoribbons in the NRR. The relationship between the descriptor and catalytic activity was established, which helps us screen out the optimal doped structures and provides design principles for exploring excellent NRR catalysts. This work not only explores the inherent law for the catalytic performance of co-doped graphene, but also provides a theoretical guide to experimentally explore excellent NRR catalysts under ambient conditions.

中文翻译：

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含硼共掺杂石墨烯作为氮还原反应高效电催化剂的合理设计

环境条件下的电催化氮还原反应 (NRR) 已被提议作为环境和可再生能源领域中固氮和氨生产的可持续替代方案。碳基材料已被证明是一种潜在的 NRR 催化剂。掺杂杂原子是提高碳基催化剂催化活性的可行策略。掺杂元素通常通过试错法确定。在此，我们使用密度泛函理论 (DFT) 方法探索了 p 区双元素掺杂石墨烯纳米带的 NRR 催化活性。发现并用于表征双元素掺杂石墨烯纳米带在 NRR 中的催化活性。建立了描述符和催化活性之间的关系，这有助于我们筛选出最佳的掺杂结构，并为探索优秀的 NRR 催化剂提供设计原则。这项工作不仅探索了共掺杂石墨烯催化性能的内在规律，而且为在环境条件下实验探索优异的NRR催化剂提供了理论指导。