Density functional treatment of interactions and chemical reactions at surfaces

Jose R. B. Gomes, José L C Fajín, M. Natalia 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 (peer-reviewed)

Abstract

This chapter reviews recent applications of density functional theory (DFT) based methods in the study of the interaction of small gaseous molecules with metal nanoparticles, metal surfaces, and porous or biological materials and applications in the study of chemical reactions at catalytic sites of transition metals or enzymes. Focus is given to the interaction of small molecules, e.g. H2O, O2, CO, CO2, etc., with the scaffold atoms of metal organic frameworks (MOF) or with zeolites, in the field of gas adsorption, or with the exposed atoms on transition metal surfaces or nanoparticles, in the field of heterogeneous catalysis, and to the interaction of small organic molecules with the capacity to inhibit a catalytic cysteine of the Malaria’s parasite, in the field of drug design. The roles of under-coordinated atoms on the strength of the interaction and of the type of the exchange-correlation functional considered for the calculations are analyzed. Finally, recent successes of the consideration of DFT based approaches to study, with atomic detail, the reactions of such molecules on these materials are also reviewed.
LanguageEnglish
Title of host publicationDensity Functional Theory
Subtitle of host publicationPrinciples, Applications and Analysis
EditorsJoseph Morin, Jean Marie Pelletier
Place of PublicationHauppauge, New York
Publication statusPublished - 21 May 2013

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Chemical reactions
Molecules
Atoms
Transition metals
Density functional theory
Metals
Zeolites
Gas adsorption
Metal nanoparticles
Carbon Monoxide
Scaffolds
Biological materials
Catalysis
Cysteine
Porous materials
Enzymes
Nanoparticles
Pharmaceutical Preparations

Cite this

Gomes, J. R. B., Fajín, J. L. C., D. S. Cordeiro, M. N., Teixeira, C., Gomes, P., Pillai, R. S., ... Jorge, M. (2013). Density functional treatment of interactions and chemical reactions at surfaces. In J. Morin, & J. M. Pelletier (Eds.), Density Functional Theory : Principles, Applications and Analysis Hauppauge, New York.
Gomes, Jose R. B. ; Fajín, José L C ; D. S. Cordeiro, M. Natalia ; Teixeira, Cátia ; Gomes, Paula ; Pillai, Renjith S ; Novell-Leruth, Gerard ; Toda, Jordi ; Jorge, Miguel. / Density functional treatment of interactions and chemical reactions at surfaces. Density Functional Theory : Principles, Applications and Analysis. editor / Joseph Morin ; Jean Marie Pelletier. Hauppauge, New York, 2013.
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Gomes, JRB, Fajín, JLC, D. S. Cordeiro, MN, Teixeira, C, Gomes, P, Pillai, RS, Novell-Leruth, G, Toda, J & Jorge, M 2013, Density functional treatment of interactions and chemical reactions at surfaces. in J Morin & JM Pelletier (eds), Density Functional Theory : Principles, Applications and Analysis. Hauppauge, New York.

Density functional treatment of interactions and chemical reactions at surfaces. / Gomes, Jose R. B.; Fajín, José L C; D. S. Cordeiro, M. Natalia; Teixeira, Cátia; Gomes, Paula; Pillai, Renjith S; Novell-Leruth, Gerard; Toda, Jordi; Jorge, Miguel.

Density Functional Theory : Principles, Applications and Analysis. ed. / Joseph Morin; Jean Marie Pelletier. Hauppauge, New York, 2013.

Research output: Chapter in Book/Report/Conference proceedingChapter (peer-reviewed)

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AU - Gomes, Paula

AU - Pillai, Renjith S

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AU - Toda, Jordi

AU - Jorge, Miguel

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M3 - Chapter (peer-reviewed)

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Gomes JRB, Fajín JLC, D. S. Cordeiro MN, Teixeira C, Gomes P, Pillai RS et al. Density functional treatment of interactions and chemical reactions at surfaces. In Morin J, Pelletier JM, editors, Density Functional Theory : Principles, Applications and Analysis. Hauppauge, New York. 2013