Transition metal carbides and nitrides are interesting non-precious materials that have been shown to replace or reduce the loading of precious metals for catalyzing several important electrochemical reactions. The purpose of this review is to summarize density functional theory (DFT) studies, describe reaction pathways, identify activity and selectivity descriptors, and present a future outlook in designing carbide and nitride catalysts for the hydrogen evolution reaction (HER), oxygen evolution reaction (OER), oxygen reduction reaction (ORR), nitrogen reduction reaction (N₂RR), CO₂ reduction reaction (CO₂RR) and alcohol oxidation reactions. This topic is of high interest to scientific communities working in the field of electrocatalysis and this review should provide theoretical guidance for the rational design of improved carbide and nitride electrocatalysts.

中文翻译：

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过渡金属碳化物和氮化物作为电催化剂的密度泛函理论研究

过渡金属碳化物和氮化物是有趣的非贵金属材料，已被证明可以替代或减少贵金属的负载，以催化几个重要的电化学反应。本综述的目的是总结密度泛函理论 (DFT) 研究，描述反应途径，确定活性和选择性描述符，并提出设计用于析氢反应 (HER)、析氧反应的碳化物和氮化物催化剂的未来展望。 OER)、氧还原反应(ORR)、氮还原反应(N ₂ RR)、CO ₂还原反应(CO ₂RR) 和醇氧化反应。该课题对电催化领域的科学界很感兴趣，该综述应该为改进碳化物和氮化物电催化剂的合理设计提供理论指导。