CO2 Activation and Total Reduction on Titanium(0001) Surface

From first-principles simulations, we identify that CO2 is strongly activated and chemically adsorbed via both the carbon and the oxygen atoms and can totally dissociate on the Ti (0001) surface, under appropriate conditions, in contrast to relatively weak interactions of CO2 with other transition metals reported previously. This strong activation is due to the relatively small work function or electronegativity of Ti. We postulate that a structure with a smaller work function provides greater activation for CO2. The findings point to new directions for the design of efficient Ti-based alloy catalysts for CO2 capture and conversion.