Electrocatalytic activity of MoSi 2 N 4 monolayers decorated with single transition metal atoms: a computational study.

Two-dimensional (2D) MoSiNis a newly created material that has superstability and ultrahigh carrier mobility. Besides, the hydrogen evolution reaction activity was proved excellent by doping transition metal (TM) atoms and introducing N vacancies. But, the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) of 2D MoSiNis unclear even. We have explored the electrocatalytic properties (OER/ORR) of MoSiNby introducing Si vacancies and attaching various TM atoms. The structure and optoelectronic characteristics of MoSiNhave been researched in detail using density functional theory calculations. By analyzing the density of states, the free energy change diagram and contour maps of TM@V-MoSiN, the results show that Co@V-MoSiN has the lowest OER overpotential (0.53 V) among all samples. Additionally, the d-band center is used to explain the electrocatalytic origin of the OER and ORR of TM@V-MoSiN. Our discoveries expand the 2D TM@V-MoSiN applicability in the realm of catalysis.