The potential energy surfaces of the reaction of Mo with CO2 are explored using density functional theory.  The popular B3LYP functional is employed.  Basis sets used are the Stuttgart/Dresden ECP on Mo, and the 6-311G(2d) on carbon and oxygen.  Results indicate that at this level of theory, geometries are acceptable but a higher level is needed for reliable energies.  Two surfaces were studied:  the septet and the quintet.  The ground state of Mo is a7S3, and the ground state of the abstraction product MoO is X5P, - hence, the investigation of these two surfaces.  Results indicate several intermediates and transition states.  Reaction mechanisms are discussed.

DFT study on the reaction of Mo with CO<sub>2</sub>

243rd National Meeting (2012)

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DFT study on the reaction of Mo with CO2

DFT study on the reaction of Mo with CO₂