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 责任编辑：向丹婷 |