Density Functional Theory as a Key Approach in Surface Chemistry and Heterogeneous Catalysis

In the last years Density Functional Theory (DFT) has become the most popular method within electronic structure calculations, and this is especially true in the field of applications to heterogeneous catalysis. In this chapter, we introduce the theoretical foundations of the quantum mechanical many electron problem. This is followed by an introduction to DFT containing the initial theorems, different approximations to the exchange correlation functional and the basics of current computational implementations. We furthermore discuss applications of DFT to various types of questions in heterogeneous catalysis and illustrate them by examples from current research. These applications range from probing the potential energy surface to find ground state geometries to calculating wave-function related properties like scanning tunneling microscopy-images or NMR-spectra to simulations of realistic experimental conditions within the framework of ab initio molecular dynamics calculations. We conclude the chapter by giving our perspectives on the future developments of electronic structure calculations with a focus on the domain of catalysis.