Proceedings of September Meeting 2016 (NFM16)
Publication date: 14th June 2016
Solar radiation is the most abundant energy source available but it is distributed and intermittent, thereby necessitating its storage via conversion to a fuel (e.g. hydrogen or carbohydrates) for practical use. Solar photoelectrochemical (PEC) approaches provide viable routes for the direct synthesis of solar fuels. Practical PEC reactor concepts have to provide the functionality of radiation absorption, charge generation and separation, selective electrochemical reaction, and ion conduction.I will describe the modeling efforts in our laboratory supporting the design of cost-competitive PEC reactors. Cost competitive approaches to PEC reactors include the utilization of i) concentrated irradiation1, ii) utilizing photoelectrodes synthesized by less controllable, cheap and fast processing routes, or iii) targeting chemical reactions producing more valuable fuels such as hydrocarbons. Modeling these approaches to solar fuel processing requires focusing on different scales in the PEC reactor and component models, and incorporating different transport phenomena in the model. Utilization of concentrated radiation requires implementation of the locally resolved energy conservation equation in order to understand how thermal management can be used to ensure a high performant operation in a PEC device potentially at elevated temperatures. Utilization of morphologically complex multi-component photoelectrodes required to incorporate the exact morphology of the photoelectrode which we achieved by the utilization of advanced 3D imaging techniques and the subsequent use of the digitalized structure in direct numerical simulations (Monte Carlo and finite volume methodologies). And finally, utilization of electrodes selective towards the reduction of CO2 requires the incorporation of complex kinetic data. Advanced multi-scale computational models of PEC reactors proof to be a valuable tool for the design and optimization of these reactor and provide unprecedented insight into the relevant phenomena.
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