LE, T.D.; LASSEUX, Didier; ZHANG, L.; CARUCCI, Cristina; GOUNEL, Sébastien; BICHON, Sabrina; LORENZUTTI, F.; KUHN, Alexander; Å AFARIK, T.; MANO, Nicolas

doi:10.1016/j.ces.2021.117157

LE, T.D.
Institut de Mécanique et d'Ingénierie [I2M]

LASSEUX, Didier

Institut de Mécanique et d'Ingénierie [I2M]

ZHANG, L.
Institut des Sciences Moléculaires [ISM]

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Article de revue

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Chemical Engineering Science. 2022, vol. 248, p. 117157

Resumen en inglés

This work is dedicated to a multi-scale modelling of diffusion and reaction coupled problem in a porous micro-electrode operating in the Direct Electron Transfer mode. The physicoelectrochemical unsteady model at the pore-scale is developed considering the oxygen reduction, catalyzed by an enzyme coating the pores of the electrode, coupled to the diffusion of oxygen and mass balance of enzymes. This model is formally upscaled to obtain an original closed unsteady macroscopic model operating at the electrode scale, together with the associated closure providing the effective diffusivity tensor. A validation of this model is carried out from a comparison with the solution of the initial 3D pore-scale governing equations considering the bilirubin oxydase as the catalyst. The relevance and accuracy of the macroscale model are proved allowing a considerable simulation speedup. It is further employed to successfully predict experimental voltammetry results obtained with porous gold electrodes functionnalized with a bilirubin oxidase mutant (BOD S362C).< Leer menos

Palabras clave en inglés

Porous electrode

Direct Electron Transfer

Bilirubin Oxidase

Diffusion reaction

Volume averaging method

URI

https://oskar-bordeaux.fr/handle/20.500.12278/140333

DOI

http://dx.doi.org/10.1016/j.ces.2021.117157

Proyecto ANR

ANR-10-LABX-0042-AMADEUS - null
IdEx Bordeaux
Modélisation d'électrodes poreuses pour leur conception optimisée - ANR-17-CE08-0005
Electrodes poreuses biocompatibles et biofonctionnelles pour des biopiles enzymatiques miniaturisées

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Multiscale modelling of diffusion and enzymatic reaction in porous electrodes in Direct Electron Transfer mode

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Multiscale modelling of diffusion and enzymatic reaction in porous electrodes in Direct Electron Transfer mode

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Palabras clave en inglés

URI

DOI

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