Multiscale modeling of electrical and electrochemical processes in Gas Diffusion Photocathodes for advanc d CO2 conversion

Solar-assisted CO2 conversion to fuels is a pragmatic solution for the energy transition and low-carbon development. A key drawback for further development is the very low solubility of CO2 in water, which limits the photocurrent, and hence the photoelectrochemical performance. We are developing a new prototype of electrode, the gas diffusion photocathode, that overcomes this limitation. It is based on a silicon substrate combining mixed arrays of silicon micropillars decorated with state-of-the-art bimetallic nanoelectrocatalysts and through-holes for the direct injection and diffusion of CO2 at the core of the photocathode.

In this context, the project MODELGUIDE is dedicated to the general modeling, at the micropillar level, of the main processes involved in the photoelectrochemical CO2 reduction, i.e. (i) photocarrier generation, (ii) selective collection by the catalyst nanoparticles, and (iii) electrochemical charge transfer to CO2 as a function of its diffusion profiles. The goal of the modeling is to optimize this new type of photoelectrode and its photoelectrochemical performance. Three laboratories will join efforts to propose a multidisciplinary approach combining electrical (GeePs-Saclay ) and electrochemical (TAE-Murcia) simulations using Atlas-Silvaco for (i) and (ii) and Comsol for (iii), together with a backed up by experimental work (ICMPE-Thiais). The postdoc will share his time between GeePs and ICMPE and work remotely with TAE.

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