LAUSR

Rational design of electrocatalyst for air cathode with high oxygen reduction reaction (ORR) performance is highly demanded. However, current low performance of electrocatalyst remains a big challenge. Herein, the possibility of germanium (Ge)‐doped molybdenum disulfide (MoS2) monolayer as a novel electrocatalyst for ORR in alkaline solution was studied based on first principle calculation. The results indicate that oxygen is strongly adsorbed on the surface of Ge‐doped MoS2 monolayer. Moreover, a high barrier should be overcome during H2O molecular dissociation and the barrier of dissociation decreases with the number of doped Ge atoms increasing. Based on the calculation of transition state and Gibbs free energy, the triple Ge atoms‐doped MoS2 monolayer shows the best activity toward ORR with the lowest rate‐determine step barrier of 0.23 eV. Our study may provide a meaningful method for the design of novel MoS2‐based electrocatalyst for ORR.