Modeling studies on photochemical combustion reversal: using H2O to hydrogenate CO2

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Combustion of any fuel, or of any organic material, uptakes oxygen from the atmosphere and generates CO2 and H2O. It is possible to revert the process by using a photochemical input. In other words, the irradiation of CO2 and H2O and in the presence of an appropriate catalyst is capable of releasing oxygen gas and reforming organic material, which in turn can be used as a fuel for standard engines or fuel cells. The possibility of performing such a remarkable transformation is solely limited to micro-scale and a very few selective systems. Recent literature claims indicated that it is at least possible to improve the selectivity to ideal level. Unfortunately though, the activity and scale of such remarkable processes so far do not exceed the lab scale. We propose a mechanistic/modeling study aiming at understanding one of the existing systems. In particular we have selected the photosystem based on BiVO4 due to the fact that it does not require any electrochemical input for the production of ethanol. The project is organized in three sub-projects aiming respectively at: