Density functional treatment of interactions and chemical reactions at interfaces

José R.B. Gomes, José L.C. Fajín, M. Natália D.S. Cordeiro, Cátia Teixeira, Paula Gomes, Renjith S. Pillai, Gerard Novell-Leruth, Jordi Toda, Miguel Jorge

Research output: Chapter in Book/Report/Conference proceedingChapter

9 Citations (Scopus)


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

Original languageEnglish
Title of host publicationDensity Functional Theory
Subtitle of host publicationPrinciples, Applications and Analysis
EditorsJoseph Morin
Place of PublicationNew York
Number of pages58
Publication statusPublished - 1 Jul 2013


  • adsorption
  • computational chemistry
  • density functional theory
  • enzymatic catalysis
  • heterogeneous catalysis
  • porous materials


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