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Keywords:

  • ab initio calculations;
  • carbon dioxide;
  • catalysis;
  • hydrogenations;
  • rhodium compounds

The hydrogenation of CO2 to formic acid catalyzed by three-coordinate d8 hydridorhodium complexes has been studied by ab initio calculations on [HRh(PH3)2] as the model catalyst. A catalytic cycle involving a 2σ + 2σ metathesis reaction between H2 and [Rh(PH3)2(O2CH)], in which rhodium remains in the oxidation state I, is proposed as an alternative to the traditional pathway involving RhI/RhIII oxidation/reduction sequences.