题目：

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

作者：

Ningning Kong, Xing Fan, Fangfang Liu, Lu Wang, Haiping Lin,* Youyong Li* and Shuit-Tong Lee

单位：

Institute of Functional Nano & Soft Materials (FUNSOM), Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, Suzhou, 215123, Jiangsu, P. R. China. 

摘要：

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 (DFT) calculations, the present work reveals that 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-C₃N₄for PDH is attributed to the low-coordinated 3d orbitals of single V atoms, while the propylene selectivity is originated from the inhibition of 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.

影响因子：

13.903

分区情况：

一区

链接：

https://pubs.acs.org/doi/10.1021/acsnano.0c00659

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