4.6 Article

Study of Direct Synthesis of DMC from CO2 and Methanol on CeO2: Theoretical Calculation and Experiment

期刊

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
卷 61, 期 30, 页码 10804-10817

出版社

AMER CHEMICAL SOC
DOI: 10.1021/acs.iecr.2c01522

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资金

  1. National Natural Science Foundation of China [22138002, 21978075, 21878073]
  2. Hunan Key R & D Program Project [2020NK2015]
  3. National Key Research & Development Program-Intergovernmental International Science and Technology Innovation Cooperation Project [2021YFE0112800]
  4. Inner Mongolia Major Science and Technology Major Project [2021ZD0022]
  5. Science and Technology Innovation Program of the Hunan Province [2020RC5032]

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In this study, ceria catalysts were screened and it was found that the (110) surface and higher oxygen vacancy content have a better promoting effect on the synthesis of dimethyl carbonate (DMC), and rod-shaped CeO2 catalyst has a better catalytic effect.
Rare earth metal oxides are known to have good catalytic effectiveness in the direct synthesis of dimethyl carbonate (DMC) from CO2 and methanol. In this work, we screened ceria (CeO2) catalysts by analyzing their capacity for CO2 adsorption. The effects of the crystal surface morphology and oxygen vacancy on the catalytic performance of the ceria catalyst were studied by using density functional theory (DFT). The results show that the (110) surface and higher oxygen vacancy content can better promote the synthesis of DMC and that the rod-shaped CeO2 catalyst has a better catalytic effect. The oxygen vacancy content on the catalyst was improved by freeze-drying and confirmed by thermogravimetric analysis, Raman spectroscopy, and electron paramagnetic resonance. The freeze-dried CeO2 (CeO2-FD) then showed a higher catalytic performance. The conversion rate of methanol and the yield of DMC were 33.95% and 584 mmol g-1cat, respectively, under mild conditions (140 degrees C and 1 MPa).

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