Interconversion between carbon monoxide and carbon dioxide in carbon monoxide dehydrogenases resembles the water-gas shift reaction, which is widely used in steam reforming as a means for enriching the hydrogen content. The reverse water-gas shift reaction is also of interest, given its potential for carbon dioxide activation. Carbon monoxide dehydrogenase includes an unusual Cu-Mo heteronuclear metal cluster. To improve our understanding of Cu-Mo binuclear complexes and their catalytic mechanisms, computational studies at atomic and electronic level are presented. Electronic structure studies on biomimetic models and analogues of the Mo-Cu metallocluster are also discussed.

Biomimetic catalysts for hydrogen production and carbon dioxide activation

244th National Meeting (2012)

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