CO2 reduction can be accomplished by photocatalysis, where the photocatalytic material uses absorbed solar energy to catalyze a CO2 reduction reaction, forming products useful either directly as fuels or in the synthesis of fuels. Cu2O is a semiconductor with a band gap of ∼2.0 V that has some demonstrated photocatalytic activity for water splitting and whose electronic and optical properties show promise for use in CO2 reduction. Using hybrid density functional theory (DFT) to calculate its work function and the GW approximation to calculate its band gap, we can reproduce measurements and furthermore show that its conduction band edge potential is positioned favorably for CO2 reduction. DFT+U theory is being used to model the reaction of H2O and CO2 on Cu2O surfaces. Embedded correlated wavefunction methods are used for further refinement in a localized picture of excited states and surface reactions.
All Science Journal Classification (ASJC) codes
- General Chemistry
- General Chemical Engineering