Reaction Kinetics-Based Modeling and Parameter Sensitivity Analysis of Direct Ethanol Fuel Cells

Deborah S. B. L. de Oliveira, Flavio Colmati and Ruy de Sousa ()
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Deborah S. B. L. de Oliveira: Department of Chemical Engineering and Graduate Program in Chemical Engineering, Federal University of São Carlos (UFSCar), São Carlos 13565-905, Brazil
Flavio Colmati: Chemistry Institute, Federal University of Goiás (IQ-UFG), Goiânia 74690-900, Brazil
Ruy de Sousa: Department of Chemical Engineering and Graduate Program in Chemical Engineering, Federal University of São Carlos (UFSCar), São Carlos 13565-905, Brazil

Energies, 2022, vol. 15, issue 23, 1-12

Abstract: Ethanol is considered an alternative fuel to power fuel cells, especially due to its ease of transport and storage and renewable production on a large scale. However, its use in direct ethanol fuel cells (DEFC) is still limited by incomplete electro-oxidation and slow reaction kinetics. Modeling approaches have focused on investigating different reaction mechanisms, but so far, no formal analysis of model parameter sensitivity has been conducted. This work modeled and identified sensitive parameters for different types of Pt–Sn catalysts previously prepared by our research group that displayed good performance in the 5–15 mW/cm 2 range (relative to a performance of 12 mW/cm 2 achieved by a commercial ETEK catalyst). Analyses to study the effect of these parameters on coverage fraction distribution, reaction rates and possible correlations were also performed. The model was developed based on Butler–Volmer kinetics and on a reaction mechanism previously reported in the literature. Statistical developments were considered to compute parameter uncertainties for a non-linear system with non-linear restrictions. The model achieved very good fits to experimental data, with low RMSE values between 0.22 × 10 −4 and 4.2 × 10 −4 A/cm 2 , while also showing surface coverage fraction distributions in agreement with other experiment-based works from the literature. All catalysts taken into account, the most sensitive parameters were the reaction rate constants associated with the formation of adsorbed CH 3 CO, and the direct and reverse water dissociative adsorption reactions, respectively. Additional analyses suggested that there is not much correlation between the parameters. The results from this work could contribute to the state-of-the-art DEFC models by providing insights into which variables may be assumed constant or which ones have the greatest impact on the model output, thus helping to reduce the model size and computational time for future broader DEFC models.

Keywords: direct ethanol fuel cells; first-principles modeling; parameter sensitivity analysis; ethanol electro-oxidation (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2022
References: View references in EconPapers View complete reference list from CitEc
Citations: View citations in EconPapers (1)

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