Density functional treatment of interactions and chemical reactions at surfaces

This chapter reviews recent applications of density functional theory (DFT) based methods in the study of the interaction of small gaseous molecules with metal nanoparticles, metal surfaces, and porous or biological materials and applications in the study of chemical reactions at catalytic sites of transition metals or enzymes. Focus is given to the interaction of small molecules, e.g. H2O, O2, CO, CO2, etc., with the scaffold atoms of metal organic frameworks (MOF) or with zeolites, in the field of gas adsorption, or with the exposed atoms on transition metal surfaces or nanoparticles, in the field of heterogeneous catalysis, and to the interaction of small organic molecules with the capacity to inhibit a catalytic cysteine of the Malaria’s parasite, in the field of drug design. The roles of under-coordinated atoms on the strength of the interaction and of the type of the exchange-correlation functional considered for the calculations are analyzed. Finally, recent successes of the consideration of DFT based approaches to study, with atomic detail, the reactions of such molecules on these materials are also reviewed