A DFT study on catalytic epoxidation of ethylene over Ti-doped graphene nanoflake in the presence of NO molecules

作者：Esrafili Mehdi D; Saeidi Nasibeh; Dinparast Leila

来源：Chemical Physics Letters, 2017, 687: 290-296.

DOI：10.1016/j.cplett.2017.09.040

• Ethylene epoxidation
• Catalysis
• DFT
• Doping
• Graphene nanoflake

DFT calculations are performed to investigate the catalytic activity of Ti-doped graphene nanoflake (Ti-GNF) in oxidation of ethylene to ethylene oxide by NO molecules. According to our results, this reaction proceeds in three steps. At first, two NO molecules are adsorbed on Ti-GNF in the dimer form and the reaction starts with the dissociation of (NO)(2) into N2O and O-ads species. Next, ethylene is oxidized to ethyleneoxy intermediate by O-ads. Finally, the cyclization of ethyleneoxy results the ethylene oxide as a desirable product. The activation energies suggest that Ti-GNF is an efficient catalyst for the epoxidation of ethylene by NO.

• 出版日期2017-11-1