An overview on modelling approaches for photochemical and photoelectrochemical solar fuels processes and technologies

Photo-electrochemical and photocatalytic technologies are promising solutions for solar fuel production involve a number of physical chemical phenomena. We provide an overview numerical analytical tools to describe such phenomena occurring at disparate time space scales within devices as photo-electrochemical cells photo-chemical reactors. On one hand, include photo-induced electron transfer, charge separation, recombination, equilibrium reactions between species in adsorption reactions. the other examples transport or self-assembling molecular structures. In this respect, we critically review macroscale continuum models combined with kinetic descriptions including their possible coupling even lower scales. specifically focus on atomistic coarse-grained able represent local environment reactive interfaces photoelectrodes supra-molecular assemblies. The critical role latter structures photochemical conversion is highlighted: Therefore, morphological structure self-assemblies, micelles monolayers, solution solid–liquid gas–liquid also discussed. Finally, important scientific gaps identified perspectives future research outlooked.