Single Vanadium Atoms Anchored on Graphitic Carbon Nitride as a High-Performance Catalyst for Non-oxidative Propane Dehydrogenation.
basic_science · Level V
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- Record sourced from PubMed, PMID 32374154.
- Also identified by DOI 10.1021/acsnano.0c00659.
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Abstract
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 (V<sub>1</sub>/g-C<sub>3</sub>N<sub>4</sub>) may serve as a promising single-atom catalyst for non-oxidative PDH with industrially practical activity, selectivity, and thermal stability. The high activity of V<sub>1</sub>/g-C<sub>3</sub>N<sub>4</sub> 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.