Abstract Integrating high efficiency hydrogen evolution reaction (HER), oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) in multifunctional electrocatalysts is attractive for the unitized regenerative fuel cells and overall water splitting technologies. We demonstrated from first-principles calculations the recently- synthesized two-dimensional (2D) metal-organic frameworks (MOFs), namely transition metal 1,2,3,4,5,6,7,8,9,10,11,12- perthiolated coronene (TM-PTC) have multifunctional electrocatalytic activity for HER, OER and ORR. In particular, Fe-PTC monolayer can serve as a trifunctional electrocatalyst for overall water splitting and rechargeable metal-air battery with low overpotentials comparable to those of the well-developed unifunctional electrocatalysts. The origins of the trifunctional electrocatalytic activity were also discussed. This work is expected to open an avenue for the design of highly-efficient multifunctional electrocatalysts.

中文翻译：

---

基于晕苯的二维金属有机骨架的多功能电催化活性：TM-PTC

摘要 在多功能电催化剂中集成高效析氢反应（HER）、析氧反应（OER）和氧还原反应（ORR）对于单元化再生燃料电池和整体水分解技术具有吸引力。我们从第一性原理计算证明了最近合成的二维 (2D) 金属有机骨架 (MOF)，即过渡金属 1,2,3,4,5,6,7,8,9,10,11, 12-perthiolated coronene (TM-PTC) 对 HER、OER 和 ORR 具有多功能电催化活性。特别是，Fe-PTC单层可作为三功能电催化剂用于整体水分解和可充电金属-空气电池，其过电位与开发良好的单功能电催化剂相当。还讨论了三功能电催化活性的起源。这项工作有望为设计高效多功能电催化剂开辟一条途径。