Density functional treatment of interactions and chemical reactions at interfaces

• Type: Chapter or Part of a Book
• Date: 2013

Authors

Gomes, JRB (Author) Other; Fajin, JLC (Author) Other; Natalia N D S Cordeiro (Author) FCUP; Teixeira, C (Author) Other; Gomes, P (Author) FCUP; Pillai, RS (Author) Other; Novell Leruth, G (Author) Other; Toda, J (Author) Other; Jorge, M (Author) Other

Book

Title: Density Functional Theory: Principles, Applications and Analysis

Pages: 1-58

ISBN: 9781624179549

Indexing

ISI Web of Knowledge

Scopus - 14 Citations

Scientific classification

CORDIS: Physical sciences > Chemistry > Computational chemistry

Other information

Authenticus ID: P-008-Z8A

Abstract (EN): 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.

Language: English

Type (Professor's evaluation): Scientific