Understanding surface site structures and properties by first principles calculations: an experimental point of view!

Abstract

The characterization of the active sites in heterogeneous catalysts is highly challenging and hinders the rational development and design of better catalysts. One approach to achieve this goal is Surface Organometallic Chemistry (SOMC), which allows generation of well-defined active sites characterized at the molecular level using spectroscopic methods. Due to many advances in the field and the increase of computational power, Computational Chemistry (CompChem) plays a key role in providing an atomistic understanding of these systems and the nature of the active sites. In this perspective, we discuss how CompChem has been essential in helping us to understand a broad range of systems from the surface chemistry of the support materials themselves, to the structure, spectroscopic signatures and activity of single-site catalysts and supported metallic nanoparticles.