Computational Design of Catalysts for Carbon Dioxide Recycling

The utilization of carbon dioxide as chemical substrate has become a popular strategy from an environmental and economic perspective to mitigate CO₂ emissions to the atmosphere and, at the same time, reduce the petroleum dependency to provide carbon based substrates. The activation of carbon dioxide is not a straightforward process.
The design of new catalysts is a complex task that requires the combination of several experimental and theoretical techniques. One of the most relevant is molecular modelling, which allow to describe the system in detail and to understand how the system behaves or how a reaction mechanism takes place. Nowadays, the combination of two factors, being the increase of the computational power and the improved efficiency of the theoretical algorithms, enable computational chemists to study large systems at a reasonable level of accuracy, to mimic the experimental conditions, and consequently, obtain crucial information on the studied system.
In this Thesis we studied computationally several reactions where carbon dioxide was used as substrate. We described in detail the reaction mechanism for all cases, taking into consideration the experimental results provided by our collaborators. The results collected in this Thesis contribute to understand better how important CO₂ fixation reactions work and consequently, these results may help in the rational design of new and more active catalysts for this type of reactions involving CO₂ or substrates of similar properties.