Single cluster catalysts (SCCs), which exhibit remarkable catalytic performance due to their high metal loading and synergy effect between metal atoms, have attracted great attention in research. Herein, by means of density functional theory calculations, the oxygen reduction reaction (ORR), oxygen evolution reaction (OER), and hydrogen evolution reaction (HER) performances of precious metal (Pt, Pd, Rh, and Ir) trimetallic single-cluster electrocatalyst (U_xV_yW_z-NG) are investigated. The calculation results show that Pt, Pd, and Ir have significant effect on ORR, OER, and HER, respectively, and all the calculated U_xV_yW_z-NG structures are thermodynamically stable due to the negative formation energies and binding energies. The Pt₃-NG, Pd₃-NG, and Ir₃-NG show the lowest ORR, OER, and HER overpotentials of 0.63, 0.77, and −0.02 V, respectively, among all combinations of U_xV_yW_z-NG. These overpotentials are lower than that of precious metal single atom catalysts (SACs), which indicate better activities of precious trimetallic SCCs than those of SACs. The electronic structure reveals that the O-2p orbital shows strong hybridization strength with Pt-3d orbitals in the system of OH adsorbed Pt₃-NG and thus facilitates the electrocatalytic reactions. The results are helpful for the rational design of high-performance triatomic catalysts.

单簇催化剂（SCCs）由于其高金属负载量和金属原子间的协同作用而表现出卓越的催化性能，引起了研究的极大关注。在此，通过密度泛函理论计算，研究了贵金属（Pt、Pd、Rh和Ir）三金属单簇的氧还原反应（ORR）、析氧反应（OER）和析氢反应（HER）性能研究了电催化剂 (U _x V _y W _z -NG)。计算结果表明，Pt、Pd、Ir分别对ORR、OER、HER有显着影响，所有计算的U _x V _y W _z- 由于形成能和结合能为负，NG 结构在热力学上是稳定的。_{在 U x} V _y W _z -NG的所有组合中， Pt ₃ -NG、Pd ₃ -NG 和 Ir ₃ -NG 显示出最低的 ORR、OER 和 HER 过电势，分别为 0.63、0.77 和 −0.02 V . 这些过电势低于贵金属单原子催化剂 (SAC)，这表明贵金属 SCC 的活性优于 SAC。电子结构表明O-2p轨道在OH吸附Pt _{3的体系中与Pt-3d轨道表现出很强的杂化强度}-NG，从而促进电催化反应。研究结果有助于合理设计高性能三原子催化剂。