The development of highly-efficient catalysts for oxygen reduction reaction (ORR) or oxygen evolution reaction (OER) is highly crucial for the commercial applications of some novel energy-related devices. Herein, using comprehensive first-principles computations, the potential of a variety of single metal-based catalysts supported by MoSe₂ nanosheet to boost the ORR or OER process was evaluated. The computations revealed that these considered metal atoms can be more stably anchored on 1 T-MoSe₂ than those of on 2H-MoSe₂. In particular, the supported Ni and Pd catalysts on 1 T-MoSe₂ exhibit high OER activity due to their quite low overpotential (0.47 and 0.49 V). Meanwhile, the anchored Pd atom on 1 T-MoSe₂ also displays excellent ORR performance with an ultra-low overpotential of 0.32 V, thus implying its superior bifunctional activity for ORR/OER. Our results provide a quite promising avenue to design a new class of MoSe₂-based single atom catalysts for fuel cells, which also further enriches the application fields of MoSe₂ nanosheets in advanced catalysis.

开发用于氧还原反应（ORR）或析氧反应（OER）的高效催化剂对于一些新型能源相关设备的商业应用至关重要。在此，使用全面的第一性原理计算，评估了由 MoSe ₂纳米片负载的各种单一金属基催化剂促进 ORR 或 OER 过程的潜力。计算表明，这些考虑的金属原子可以比 2H-MoSe ₂更稳定地锚定在 1 T-MoSe ₂上。特别是，负载在 1 T-MoSe ₂上的 Ni 和 Pd 催化剂由于其非常低的过电位（0.47 和 0.49 V）而表现出很高的 OER 活性。同时，1 T-MoSe ₂上的锚定 Pd 原子还显示出优异的 ORR 性能，具有 0.32 V 的超低过电位，因此暗示其对 ORR/OER 具有卓越的双功能活性。我们的研究结果为设计一类新型的基于MoSe ₂的燃料电池单原子催化剂提供了非常有前景的途径，这也进一步丰富了MoSe ₂纳米片在先进催化中的应用领域。