The Sabatier principle, which states that the binding energy between the catalyst and the
reactant should be neither too strong nor too weak, has been widely used as the key …

Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …

Computational chemistry provides a versatile toolbox for studying mechanistic details of
catalytic reactions and holds promise to deliver practical strategies to enable the rational in …

To move from fossil-based energy resources to a society based on renewables, electrode
materials free of precious noble metals are required to efficiently catalyze electrochemical …

Chemical kinetic modeling in heterogeneous catalysis is advancing in its ability to provide
qualitatively or even quantitatively accurate prediction of real-world behavior because of …

Catalyst discovery is increasingly relying on computational chemistry, and many of the
computational tools are currently being automated. The state of this automation and the …

The application of density functional theory (DFT) methods in catalysis has been fast
growing in the last decades thanks to both the availability of more powerful high computing …

The catalytic hydrogenation of prochiral ketones with second and third-row transition metal
complexes bearing chelating chiral ligands containing at least one N–H functionality has …

Conspectus For the past two decades, linear free energy scaling relationships and volcano
plots have seen frequent use as computational tools that aid in understanding and …

In this study, the mechanism and kinetics of C3H8 dehydrogenation and cracking are
examined over Ga/H-MFI catalysts prepared via vapor-phase exchange of H-MFI with …