(507d) Photodissociation of CO2 and Associated Photocatalytic Intermediates In Gas and On Surfaces
Utilizing CO2 as a feedstock for chemical and fuel production could help in sustainably producing much of what societies demand with reduced environmental impact. Thermal methods such as dry reforming of methane to use CO2 are too energy intensive to be environmentally beneficial making photocatalytic methods preferable.
We have performed theoretical dynamical photodissociation simulations on CO2 and similar surface species to determine potential routes towards energetically favorable methods to reactively break down the molecule. This study investigates new methods for predicting CO2 dissociation rates and products. Semi-classical and fully quantal simulations of wavepacket dynamics were first carried out in the gas phase using monochromatic UV-radiation to confirm experimental results. Photodissociation products and rates are determined as a function of radiation frequency and polarization.
We then performed similar simulations of adsorbed CO2 and surface intermediate species known to arise from photocatalytic processes on semiconductor surfaces. These molecular results give insight into reactor setups that can improve photocatalytic yield.