Volume 8 Issue 1
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Kai-Lun Bi, Bao-Hua Xu, Wei-Lu Ding, Li-Jun Han, Lin Ji. Mechanism of CO2 reduction in carbonylation reaction promoted by ionic liquid additives: A computational and experimental study. Green Energy&Environment, 2023, 8(1): 296-307. doi: 10.1016/j.gee.2021.04.008
Citation: Kai-Lun Bi, Bao-Hua Xu, Wei-Lu Ding, Li-Jun Han, Lin Ji. Mechanism of CO2 reduction in carbonylation reaction promoted by ionic liquid additives: A computational and experimental study. Green Energy&Environment, 2023, 8(1): 296-307. doi: 10.1016/j.gee.2021.04.008
shu

Mechanism of CO2 reduction in carbonylation reaction promoted by ionic liquid additives: A computational and experimental study

doi: 10.1016/j.gee.2021.04.008

  • a. Department of Chemistry, Capital Normal University, Beijing, 100048, China;

  • b. Beijing Key Laboratory of Ionic Liquids Clean Process, CAS Key Laboratory of Green Process and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, 100190, China;

  • c. School of Chemical Engineering, University of Chinese Academy of Sciences, Beijing, 100049, China;

  • d. Innovation Academy for Green Manufacture, Chinese Academy of Sciences, Beijing, 100190, China

Funds:

Financial support from National Natural Science Foundation of China (22078336, U1662133, 21773158, 22008238), Innovation Academy for Green Manufacture, CAS (IAGM2020C13) is gratefully acknowledged.

  • Received date 22 February 2021, Accepted date 16 April 2021, RevRecd date 31 March 2021, Publish date 20 April 2021,
    Abstract
  • The Ru-catalyzed carbonylation of alkenes with CO2 as a C1 surrogate and imidazole chlorides as the promotor is investigated by a combination of computational and experimental study. The conversion rate of CO2 to CO is positively correlated with the efficiency of both hydroesterification and hydroformylation, which is found facilitated in the presence of chloride additives with a decreasing order of BmimCl ~ B3MimCl > BmmimCl ~ LiCl. Taking the hydroesterification with MeOH as a representative example, BmimCl bearing C-H functionality at the C2 site of the cation assists the reduction of CO2 to CO as a hydrogen donor medium, with the anion and cation acting in a synergistic fashion. Subsequent insertion of CO2 into the formed Ru-H bond with the assistance of chloride anion produces the Ru-COOH species, which ultimately accelerates the activation of CO2.

     

    • • An in-depth understanding of the ligand-free Ru-catalyzed carbonylation of alkenes with CO2 as a C1 surrogate is accessed. • The conversion of CO2 is positively correlated with the efficiency of both hydroesterification and hydroformylation of alkenes. • The crucial role of imidazolium chlorides in CO2 reduction is elucidated, with the synergistic fashion of anion and cation.
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