Computational-chemical advances in heterogeneous catalysis

Learning Chemical Trends in Heterogeneous Catalysis

Despite tremendous advances in the understanding of catalysis in the past few decades, the discovery of improved materials for energy transformation processes has been guided by physical intuition and trial-and-error approaches. Even though computational simulations have provided a more rational approach, even the most systematic studies involving the most well-described systems require a large...

Theory of the Kinetics of Chemical Potentials in Heterogeneous Catalysis

Model studies in heterogeneous catalysis.

I review a concept that models heterogeneous catalysis based on a surface-science approach. It is shown that models catching part of the complexity of the real system, which is connected with the finite size of active components and the flexibility of the arrangement of atoms in the active component, play an important part in determining the activity and selectivity of the system. I have chosen...

Heterogeneous asymmetric catalysis*

Examples of enantioselective catalysts, including homogeneous supported catalysts and biphasic liquid/liquid, are described and compared. In the case of asymmetric hydride transfer, polythiourea was proven to be more efficient for ruthenium-catalyzed reduction of aryl ketones, although the iridium complexes gave rise to higher ee when using amino sulfonamide bound to a polystyrene matrix. In th...

Advances and recent trends in heterogeneous photo(electro)-catalysis for solar fuels and chemicals.

In the context of a future renewable energy system based on hydrogen storage as energy-dense liquid alcohols co-synthesized from recycled CO2, this article reviews advances in photocatalysis and photoelectrocatalysis that exploit solar (photonic) primary energy in relevant endergonic processes, viz., H2 generation by water splitting, bio-oxygenate photoreforming, and artificial photosynthesis (...