Two-dimensional electrocatalysts have attracted great interest in recent years for renewable energy applications. However, the atomistic mechanisms are still under debate. Here we review the first-principles studies of the atomistic mechanisms of common 2D electrocatalysts. We first introduce the first-principles models for studying heterogeneous electrocatalysis then discuss the common 2D electrocatalysts with a focus on N doped graphene, single metal atoms in graphene, and transition metal dichalcogenides. The reactions include hydrogen evolution, oxygen evolution, oxygen reduction, and carbon dioxide reduction. Finally, we discuss the challenges and the future directions to improve the fundamental understanding of the 2D electrocatalyst at atomic level.

中文翻译：

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从第一原理对二维电催化剂的原子理解

近年来，二维电催化剂在可再生能源应用中引起了极大的兴趣。然而，原子机制仍在争论中。在这里，我们回顾了常见二维电催化剂原子机制的第一性原理研究。我们首先介绍了研究非均相电催化的第一性原理模型，然后讨论了常见的二维电催化剂，重点是 N 掺杂石墨烯、石墨烯中的单金属原子和过渡金属二硫属化物。反应包括析氢、析氧、氧还原和二氧化碳还原。最后，我们讨论了在原子水平上提高对二维电催化剂的基本理解的挑战和未来方向。