The homogeneous catalysis of the reverse water gas shift reaction CO2+H2?H2O+CO was studied computationally as a means to reduce CO2. �-diketiminatometal models L'MI (L'=C3N2H5; M=first-row transition metals) were considered as potential catalysts. Based on the homogeneous catalysis, the heterogeneous catalysis of the reduction of CO2 to CO was investigated on Fe, Co, Ni, and Cu surfaces. Reaction energies and barriers were determined for several possible reaction steps. Homogeneous and hetergeneous catalysis was compared, and metal trends have been noted.

Homogeneous and heterogeneous catalysis: Activation and conversion of carbon dioxide

244th National Meeting (2012)

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