Systematic screening reveals two mechanisms, d−p hybridization and Jahn−Teller distortion, that modulate the electronic structure of MoS 2 , enabling substantial ORR overpotential reduction and offering design principles for efficient catalysts.
New theoretical insights into doping-induced enhancement of ORR activity in molybdenum disulfide: d–p hybridization or the Jahn–Teller effect? — 科研速览 Science Skim