In comparison with oil-based cracking technologies, the on-purpose dehydrogenation of propane (PDH) is a more eco-friendly and profitable approach to produce propylene. By means of density functional theory calculations, the present work reveals that the single vanadium (V) atom anchored on graphitic carbon nitride (V1/g-C3N4) may serve as a promising single-atom catalyst for non-oxidative PDH with industrially practical activity, selectivity, and thermal stability. The high activity of V1/g-C3N4 for PDH is attributed to the low-coordinated 3d orbitals of single V atoms, while the propylene selectivity is originated from the inhibition of the di-σ binding mode of propylene on the single V atoms. This work provides a guideline to design and screen out promising single-atom catalysts for selective dehydrogenation of alkanes.
Keywords: V catalyst; g-C3N4; non-oxidative propane dehydrogenation; propylene selectivity; single-atom catalysis.