Box-Behnken experimental design for optimizing process parameters in carbonate-promoted direct thiophene carboxylation reaction with carbon dioxide

Qingjun Zhang; Youguang Ma; Xigang Yuan; Aiwu Zeng

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Box-Behnken experimental design for optimizing process parameters in carbonate-promoted direct thiophene carboxylation reaction with carbon dioxide

Catalysis, Kinetics and Reaction Engineering | Updated：2026-01-06

- Box-Behnken experimental design for optimizing process parameters in carbonate-promoted direct thiophene carboxylation reaction with carbon dioxide
- Chinese Journal of Chemical Engineering Vol. 50, Issue 10, Pages: 222-234(2022)
- Affiliations：
  
  1. State Key Laboratory of Chemical Engineering, School of Chemical Engineering and Technology, Tianjin University,Tianjin,China,300350
  2. Chemical Engineering Research Center, Collaborative Innovative Center of Chemical Science and Engineering (Tianjin),Tianjin,China,300350
- Author bio：
- Funds：
- DOI：
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- Published：2022
- Accepted：
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Qingjun Zhang, Youguang Ma, Xigang Yuan, Aiwu Zeng. Box-Behnken experimental design for optimizing process parameters in carbonate-promoted direct thiophene carboxylation reaction with carbon dioxide[J]. Chinese Journal of Chemical Engineering, 2022, 50(10): 222-234.
DOI：

Qingjun Zhang, Youguang Ma, Xigang Yuan, Aiwu Zeng. Box-Behnken experimental design for optimizing process parameters in carbonate-promoted direct thiophene carboxylation reaction with carbon dioxide[J]. Chinese Journal of Chemical Engineering, 2022, 50(10): 222-234. DOI：

摘要

Abstract

A feasible synthesis route is developed for achieving the direct carboxylation of thiophene and CO

in a relatively mild solvent-free carboxylate-assisted carbonate (semi) molten state. The effects of reaction factors on the carboxylate yield are investigated in the preliminary screening experiments

and the phase behavior analysis of the reaction medium is detected through the thermal characterization analysis of

in-situ

high temperature X-ray diffraction measurement (

in-situ

XRD). The application of response surface methodology (RSM) based on the Box-Behnken design (BBD) is conducted to investigate the effect of the reaction parameters

such as reaction temperature

carbonate proportion

pressure and thiophene amount

on the product yield. The regressed second-order polynomial model equation well correlates all the independent variables. The analysis of variance (ANOVA) results reveal that the quadratic effect of reaction temperature is the most effective parameter in this carboxylation reaction owing to it’s the highest contribution to the sum of square (30.18%). The optimum react

ion conditions for maximum product yield are the reaction temperature of 287 ℃

carbonate proportion of 32.20%

pressure of 1.0MPa and thiophene amount of 9.35 mmol. Operating under these selected experimental conditions

a high product yield (50.98%) can be achieved.

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