Transition Metal Embedded MoS2 as efficient Trifunctional Electrocatalyst: A Computational Study

Abstract

In the advancement of electrochemical energy systems, multifunctional catalysts for the oxygen reduction reaction (ORR), hydrogen evolution reaction (HER), and oxygen evolution reaction (OER) are indispensable. Moreover, catalysts produced by incorporating transition metals into two-dimensional materials via substitutional modification have demonstrated remarkable efficacy. The present study examines the prospective uses of transition metal (TM= Nb, Co, In, and Re) dopants comprising 10% Niobium, Rhenium, Cobalt, and Indium in 2D MoS2. The density functional theory has been utilized to study the atomic level interaction. Based on the result, it can be observed that Nb-doped MoS2 has a |ΔGH*| value of 0.06 eV, which signifies its remarkable HER capability when compared to pristine MoS2 and other doped versions. Our analysis for OER and ORR activities reveals that Co doped MoS2 exhibit superior performance compared to both the pristine or other doped versions of TM-MoS2, with an overpotential value ɳOER = 1.00 V and ɳORR = 0.77 V. A modification in electronic properties is examined by analysing the partial density of states during the HER and OER processes. The number of potential candidates suggested by the present findings will aid in the development of TM-doped MoS2-based electrocatalysts.