Hydrogen is an attractive fuel candidate for renewable energy storage. To meet large scale of energy demand, it is necessary to develop efficient cheap material-based catalysts for hydrogen oxidation and production. In this regards, our group has developed a family of biomimic Ni based molecular catalysts for H2 oxidation and production. Prediction of thermodynamic quantities such as redox potentials and homolytic and heterolytic metal hydrogen bond energies is critical to the a priori design of molecular catalysts. In this talk, I will describe a theoretical protocol that accurately predicts the comprehensive thermodynamics of possible intermediates in a catalytic cycle. Upon careful analysis of the calculated thermodynamic properties, we found that only the Ni(II)/Ni(I) and Ni(I)/Ni(0) redox potentials, suffice to predict with high confidence the energetics of all relevant species involved in the catalytic cycles for H2 oxidation and production.  The approach is extendable to other transition metal complexes.

Computational studies on thermodynamics toward rational design of Ni molecular catalysts for H<sub>2     </sub><sub>o</sub>xidation and production

243rd National Meeting (2012)

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Computational studies on thermodynamics toward rational design of Ni molecular catalysts for H2 oxidation and production

Computational studies on thermodynamics toward rational design of Ni molecular catalysts for H₂_oxidation and production