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Experimental and Kinetic Modelling Study of the Heterogeneous Catalytic Conversion of Bioethanol into n-Butanol Using MgO–Al2O3 Mixed Oxide Catalyst
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DOI：10.3390-catal15080709.png)
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Abstract
En 中文
Ethanol upgrading via catalytic C–C coupling, commonly known as the Guerbet reaction, offers a sustainable route to produce 1-butanol, a high-performance biofuel. To address gaps in the mechanistic understanding of the catalytic reaction, we investigated the process involving a fixed-bed reactor, operated at 275–325 °C, 21 bar, and weight hourly space velocities of 0.25–2.5 gEtOH-(gcat·h), using helium as a carrier gas, with a 5:1 He-EtOH molar ratio. The catalyst was a MgO–Al2O3 mixed oxide (Mg-Al = 2:1), derived from a hydrotalcite precursor. A detailed kinetic model was developed, encompassing 15 species and 27 reversible steps (10 sorption and 17 reaction steps), within a 1+1D sorption–reaction–transport framework. Four C4-forming pathways were included: aldol condensation to form crotonaldehyde, semi-direct coupling to form butyraldehyde and crotyl alcohol, and direct coupling to form 1-butanol. To avoid overfitting, Arrhenius parameters were grouped by reaction type, resulting in sixty rate parameters and one active site-specific density parameter. The optimized model achieved high accuracy, with an average prediction error of 1.44 times the experimental standard deviation. The mechanistic analysis revealed aldol condensation as the dominant pathway below 335 °C, with semi-direct coupling to crotyl alcohol prevailing above 340 °C. The resulting model provides a robust framework for understanding and predicting complex reaction networks in ethanol upgrading systems.
Keywords:
ethanol upgrading
Guerbet reaction
C–C coupling
kinetic modeling
MgO–Al2O3 catalyst
Journal
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4
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1.2W
Citations:
3.4W