Hydrogenation of CO2 to Methanol Using Ruthenium-Triphos Catalyst: Complete Free Energy Profile and Microkinetic Analysis

The first homogeneous metal-catalyzed hydrogenation of CO2 to methanol was achieved using Ru clusters in the presence of halide anions at high temperature and pressure. Previous theoretical calculations were not able to explain quantitatively the experiments. In the present report, we described in detail the mechanism and kinetics of the catalytic cycle of CO2 conversion to methanol using Ru-Triphos, passing through all the possible steps. The microkinetic analysis has predicted that the rate of methanol formation in the experimental conditions is in agreement with the experimental.