The design and development of lowcost and highly efficient electrocatalysts for oxygen reduction reaction (ORR) is crucial to the largescale commerical application of fuel cells. Herein, by means of comprehensive densty functional theory (DFT) computations, we explored the potential of the heteroatom doping (N and P) to activate the basal plane of molybdenum disulfide (MoS 2) monolayer for ORR in acidic medium. Our computations revealed that substituting S in MoS 2 monolayer with N or P atom can introduce high spin density into MoS 2 basal plane, leading to its improved chemical reactivity for the O 2 activation, and the subsequent ORR steps prefer to proceed though a more efficient 4e pathway. Especially, Ndoped MoS 2 monolayer exhibits outstanding ORR catalytic performance in terms of its small overpotential (0.67 V) and low energy barrier (0.25 eV), which is comparable (even lower) to those of Ptbased electrocatalysts. In contrast, the catalytic activity of Pdoped MoS 2 monolayer is considerably poor due to its very strong interaction with O * and OOH * species in the subséquent réactions. Therefore, we expect that Ndoped MoS 2 monolayer is a quite promising singleatomcatalyst with high efficiency for ORR in fuel cells.