Revealing Strain−Activity Relationship for V2CO2 MXene in Propane Dehydrogenation via p-Band Scaling

Abstract Strain engineering renders two-dimensional MXenes mechanically tunable catalysts. Current work demonstrates that biaxial strain modulates the electronic structure of V2CO2 for propane dehydrogenation (PDH). The reduced p-band center (ε̃p) integrates the p-band center (εp) and p-band width (Wp) into a single dimensionless parameter that serves as a reliable descriptor for C−H activation and H2 desorption. Smaller ε̃p boosts oxygen nucleophilicity and reduces the reaction barriers. This work validates ε̃p as a predictive descriptor for strain-modulated MXene PDH catalysts and provides a quantitative framework for identifying optimal strain conditions.