New theoretical insights into doping-induced enhancement of ORR activity in molybdenum disulfide: d-p hybridization or the Jahn-Teller effect?

ABSTRACT: Molybdenum disulfide (MoS₂) has emerged as a promising electrocatalyst, garnering considerable attention in recent years. However, the extensive basal-plane sites remain intrinsically inert, thereby limiting the overall catalytic efficiency. Heteroatom doping has been demonstrated as an effective strategy for activating these otherwise inert sites; nevertheless, theoretical investigations remain relatively limited, and the broad diversity of dopants has led to conflicting interpretations of the underlying mechanisms. To elucidate the role of dopants in activating these sites, a total of 64 MoS₂-based electrocatalysts incorporating 3d, 4d, and 5d transition metals, along with selected nonmetals, have been systematically investigated. The results reveal two distinct enh

SUBMITTER: Chen JC 

PROVIDER: S-EPMC12758488 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature