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

F. Göltl, P. Sautet

Research output: Chapter in Book/Report/Conference proceedingChapter

2 Scopus citations


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.

Original languageEnglish (US)
Title of host publicationSurface Inorganic Chemistry and Heterogeneous Catalysis
PublisherElsevier Ltd.
Number of pages16
ISBN (Print)9780080965291
StatePublished - Aug 2013
Externally publishedYes


  • Active site
  • Applications of DFT in catalysis
  • Atomic forces
  • Catalysis modeling
  • Charge-flow analysis
  • Density Functional Theory
  • Electronic structure
  • Molecular dynamics
  • Optical absorption
  • Oxide surfaces
  • Potential energy surface
  • Reaction pathway
  • Spectroscopy simulation: vibrational, NMR, STM
  • Surface chemistry
  • Transition-metal surfaces
  • Zeolites

ASJC Scopus subject areas

  • General Chemistry


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