Multiscale modelling of diffusion and enzymatic reaction in porous electrodes in Direct Electron Transfer mode
Language
EN
Article de revue
This item was published in
Chemical Engineering Science. 2022, vol. 248, p. 117157
English Abstract
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 ...Read more >
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).Read less <
English Keywords
Porous electrode
Direct Electron Transfer
Bilirubin Oxidase
Diffusion reaction
Volume averaging method
ANR Project
ANR-10-LABX-0042-AMADEUS
IdEx Bordeaux
Modélisation d'électrodes poreuses pour leur conception optimisée - ANR-17-CE08-0005
Electrodes poreuses biocompatibles et biofonctionnelles pour des biopiles enzymatiques miniaturisées - ANR-16-CE19-0001
IdEx Bordeaux
Modélisation d'électrodes poreuses pour leur conception optimisée - ANR-17-CE08-0005
Electrodes poreuses biocompatibles et biofonctionnelles pour des biopiles enzymatiques miniaturisées - ANR-16-CE19-0001