Theoretical Study on the Thermodynamics of the Elimination of Formic Acid in the Last Step of the Hydrogenation of CO2 Catalyzed by Rhodium Complexes in the Gas Phase and Supercritical CO2

Abstract

How coordination of a CO2 molecule can assist in the release of HCOOH from the [P2Rh(HCOOH)] complex in the last step of the hydrogenation of CO2 catalyzed by rhodium complexes has been investigated by density functional methods. The effect of a supercritical CO2 solution has been included using the polarizable continuum method. It has been found that the presence of a CO2 molecule in the model of the active site favors the thermodynamics of the HCOOH dissociation from the [P2Rh(HCOOH)] species.