Single Vanadium Atoms Anchored on Graphitic Carbon Nitride as a High-Performance Catalyst for Non-oxidative Propane Dehydrogenation

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.