A comprehensive study of indole catalytic hydrodenitrogenation under hydrothermal conditions. Issue 3 (2nd December 2021)

• Record Type: Journal Article
• Authors: Liu, Xu; Guo, Yang; He, Haoran; Zheng, Lixiao; Kong, Lingzhao
• Is Part Of: AIChE journal. Volume 68:Issue 3(2022)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2021-12-02
• Subjects: density functional theory -- hydrodenitrogenation -- hydrothermal -- indole -- reaction kinetics; Chemical engineering -- Periodicals; Génie chimique -- Périodiques; 660.28
• DOI: 10.1002/aic.17531
• Languages: English
• ISSNs: 0001-1541

Abstract

Abstract: This article focuses on the catalytic hydrodenitrogenation (HDN) mechanism of indole under hydrothermal conditions. Formic acid (FA), which is a donor of both gaseous hydrogen and liquid hydrogen, can improve indole conversion and total yield of denitrogenated products. Ru/C showed the highest activity among the catalysts in this study for indole conversion at all temperature conditions with the existence of H2, and 91.17% indole was converted at 400°C and 60 min. Based on reaction kinetic experiments, a kinetic model was developed mathematically to describe the hydrothermal HDN reaction of indole over the home‐made Ni80 Ru20 /γ‐Al2 O3 catalyst, which clearly captured all data trends and fitted the temporal variation of all major liquid products. High activation energy for the formation of the O‐containing substance o ‐cresol from both mathematical fitting and density functional theory (DFT) calculation indicated the rare occurrence of a reaction between the pyrrole ring‐opening product methyl aniline and H2 O, consistent with the experimental observation that only a trace of o ‐cresol was detected.