Talk: ‘Tools to analyze calculated activity of homogeneous and heterogeneous catalysts’
Dr. Sergey Kozlov (KAUST, Saudi Arabia) is visiting Francesc Illas next week and will deliver the talk entitled ‘Tools to analyze calculated activity of homogeneous and heterogeneous catalysts’ on Friday 15th June at 12h at Aula QF.
Tools to analyze calculated activity of homogeneous and heterogeneous catalysts
Sergey M. Kozlov
King Abdullah University of Science and Technology (KAUST), KAUST Catalysis Center (KCC), Thuwal 23955-6900, Saudi Arabia
Electronic structure calculations have proven to be extremely valuable for studies of catalytic systems. However, it is not straightforward to conclude on the activity of a given catalyst from a series of obtained total energies. In this talk, I will review common tools to facilitate such analysis and discuss their advantages and shortcomings. For example, the energetic span model allows one to evaluate the reaction rate from reaction energy profile. In turn, the energy decomposition analysis or the activation strain model can be used to distinguish between electronic and structural contributions to a given interaction. Finally, constructing volcano relationship between the activity and the adsorption properties of the catalyst is one of the best way for the rational catalyst design. I will critically discuss exemplary applications of these tools to analyze homogeneous and heterogeneous catalysts.