1 T-MoSe2 monolayer supported single Pd atom as a highly-efficient bifunctional catalyst for ORR/OER

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. (C) 2021 Elsevier Inc. All rights reserved.