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Understanding the mechanism of the competitive adsorption in 8-methylquinoline hydrogenation over a Ru catalyst.

ABSTRACT: The competitive adsorption of 8-methylquinoline (8-MQL) and partially hydrogenated product, 4H-8-MQL, was studied by performing a combination of experiments and first-principles calculations over a selected Ru catalyst. A series of hydrogenation reactions were conducted with 8-MQL and 4H-8-MQL as initial reactants, respectively. 8-MQL exhibits stronger adsorption on catalyst surface active sites compared with 4H-8-MQL and the massive adsorption of 8-MQL hampers the further adsorption of 4H-8-MQL. The effects of temperature, pressure and solvent on the selectivity in 8-MQL hydrogenation were investigated as well. Full hydrogenation of 8-MQL to 10H-8-MQL was achieved within 120 min when the catalyst dosage increased from 5 wt% to 7 wt% under 160 °C and a hydrogen pressure of 7 MPa. The electronic charge of the N-heteroatom in 8-MQL and 4H-8-MQL was analyzed and the adsorption geometries of 8-MQL and 4H-8-MQL on the Ru(001) surface were optimized by DFT calculations to explain the competitive adsorption behaviors of 8-MQL and 4H-8-MQL.

SUBMITTER: Dong Y

PROVIDER: S-EPMC9050459 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature

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Understanding the mechanism of the competitive adsorption in 8-methylquinoline hydrogenation over a Ru catalyst.

Dong Yuan Y Zhao Haoming H Liu Zhenjie Z Yang Ming M Zhang Zhenlin Z Zhu Ting T Cheng Hansong H

RSC advances 20200317 19

The competitive adsorption of 8-methylquinoline (8-MQL) and partially hydrogenated product, 4H-8-MQL, was studied by performing a combination of experiments and first-principles calculations over a selected Ru catalyst. A series of hydrogenation reactions were conducted with 8-MQL and 4H-8-MQL as initial reactants, respectively. 8-MQL exhibits stronger adsorption on catalyst surface active sites compared with 4H-8-MQL and the massive adsorption of 8-MQL hampers the further adsorption of 4H-8-MQL ...[more]

PMID: 35495331

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Project description:Methanol synthesized from carbonate hydrogenation is of great importance for CO2 utilization indirectly. Herein, a series of Cu/Zn/Al heterogeneous catalysts were prepared by co-precipitation with a synchronous aging step, and were applied for hydrogenation of diethyl carbonate (DEC) to produce methanol. Furthermore, the catalysts were characterized by physicochemical methods, such as N2 adsorption, ICP-OES, N2O titration, SEM, TEM, XRD, H2-TPR and XPS in detail. Higher copper concentration led to a higher ratio of bulk CuOx species in the calcined samples, which resulted in different copper species distribution after the reduction process. Structure activity relationship analysis indicated that the balance of surface Cu0 and Cu+ species influenced the formation rate of methanol. A higher proportion of Cu+ to (Cu+ + Cu0) was conductive to methanol formation, while excessive Cu0 site density played a negative influence on the methanol synthesized from DEC. Cu/Zn/Al with a 45.2% weight fraction of copper showed better performance with a total methanol formation rate of 131.0 mg gcat. -1 h-1. The reaction temperature and reaction time could obviously affect the reaction performance and the results suggested that 200 °C and 6 h were suitable. Furthermore, the long-term stability and activity of the catalyst was also studied on a fixed bed, and the yield of total methanol reached to 88.5% and the selectivity of total methanol gradually decreased to 74.0% within 200 h, which could be attributed to the detrimental influence derived from the increase of Cu0. The reaction pathways involved in the hydrogenation of DEC process were proposed. The substance scope was also extended to other carbonates and the catalyst exhibited superior catalytic performance toward linear carbonates. This work provided insights into carbonate hydrogenation over an effective Cu/Zn/Al catalyst, which could be utilized into upgrading CO2 indirectly to produce commodity methanol under relatively mild reaction conditions.

Dataset Information

Understanding the mechanism of the competitive adsorption in 8-methylquinoline hydrogenation over a Ru catalyst.

Publications

Understanding the mechanism of the competitive adsorption in 8-methylquinoline hydrogenation over a Ru catalyst.

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