Description of “Active Domain” Descriptor for Catalysis Center: N‐Doped MoS₂ Catalysts as an Example

Abstract The development of descriptors to establish catalyst structure‐activity relationships is significant for the construction of efficient catalysts. In this work, we introduce the descriptor of “active domain” (ϕ) to describe the catalytic centers in N‐doped MoS₂ with active edge perimeter and charge overlap ratio. The value of ϕ is quantified by the active edge perimeter related active site exposure ratio and charge overlap ratio corresponded product adsorption/desorption. The value of ϕ for rectangular‐like N‐MoS₂, hexagonal‐like N‐MoS₂, triangular‐like N‐MoS₂ and quaternary‐like N‐MoS₂ are 29.70, 22.17, 10.86, and 1, respectively. Therefore, the rectangular‐like N‐MoS₂ active domains exhibit better catalytic activity than the other active domains. This descriptor based on catalyst geometric and electronic parameters contributes to design catalyst structures, predicts catalytic activity and investigates reaction mechanisms.