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Phosphorus doped MoS 2  nanosheets (P-doped MoS 2 ) have been reported as excellent oxygen reduction reaction (ORR) catalysts with four-electron selectivity in alkaline solution. By performing density functional theory (DFT) calculations, we revealed the detailed reaction mechanism and the key reaction sites on surface of P-doped MoS 2  for ORR catalysis. The double P-doped MoS 2  (2P-MoS 2 ) is calculated to be more stable than the single P-doped MoS 2  (P-MoS 2 ), and the configuration with two P atoms in neighboring sites exhibits the highest stability. The surface of P-doped MoS 2  is found highly active for dissociation of O 2 . Comparative calculations reveal that P-MoS 2  is unsuitable as ORR catalyst due to the high dissociation barrier of H 2 O (1.19 and 2.06 eV for the first and second adsorbed H 2 O), while the 2P-MoS 2  shows good ORR catalytic activity with much lower dissociation barrier of H 2 O (0.62 eV). Furthermore, we elucidated that the ORR catalytic activity in 2P-MoS 2  originates from the activated S2 atom, which provides an extra adsorption site for the first H 2 O and the following OH group benefited from the enhanced hydrogen bond interaction. Our results illustrate the mechanisms of doped MoS 2  based catalysts and provide rational way for designing ORR catalysts with high activity.

Origin of the catalytic activity of phosphorus doped MoS2 for oxygen reduction reaction (ORR) in alkaline solution: a theoretical study