Density functional treatment of interactions and chemical reactions at interfaces

• Tipo: Capítulo ou Parte de Livro
• Data: 2013

Autores

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

Livro

Título: Density Functional Theory: Principles, Applications and Analysis

Páginas: 1-58

ISBN: 9781624179549

Indexação

ISI Web of Knowledge

Scopus - 14 Citações

Classificação Científica

CORDIS: Ciências Físicas > Química > Química computacional

Outras Informações

ID Authenticus: 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.

Idioma: Inglês

Tipo (Avaliação Docente): Científica