Mechanistic Insights of Photocatalytic CO<sub>2</sub> Reduction: Experimental <i>versus</i> Computational Studies
Anna M. Masdeu‐Bultó, Mar Reguero, Carmen Claver
Abstract
Abstract To stop the global warming, a complementary alternative to the decrease of CO 2 production is the reduction of its amount in the atmosphere by capture and transformation into consumer products. One of the most interesting primary products is CO, used to synthesise liquid fuels. Perhaps the most attractive way of reducing CO 2 to CO is the photocatalytic route. To know the details of the mechanism of this reaction can help in the design of more efficient catalytic systems. In this review, we compile the studies, undertaken from both computational and experimental approaches, of the reaction mechanism of the photoreduction of CO 2 to CO by molecular catalytic systems based on transition metal complexes. The combination of experimental and computational studies can be crucial to achieve the goal aimed.