Modeling hydrocarbon oxidation mechanisms catalyzed by microporous materials

Gómez-Hortigüela, Luis, Corà, Furio and Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541 2018. Modeling hydrocarbon oxidation mechanisms catalyzed by microporous materials. Catlow, C. Richard A., Van Speybroek, Veronique and Van Santen, Rutger, eds. Modelling and Simulation in the Science of Micro- and Meso-Porous Materials, Elsevier, pp. 265-295. (10.1016/B978-0-12-805057-6.00008-9)

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Abstract

In this chapter we discuss the application of accurate electronic-structure computational methods based on hybrid-exchange density functional theory (DFT) to unravel the atomic-level details whereby a complex oxidation reaction of industrial relevance takes place. Detailed knowledge of the reaction mechanism represents crucial information in order to improve the catalytic properties, but is difficult to obtain from experimental techniques alone, which is especially true if complex mechanisms and short-lived intermediate species are involved, as is the case of radical-based autoxidations. The advances in quantum mechanical methods, especially the development of DFT, together with the huge increase in computational power experienced in the last decades, enable us to apply reliable computational methods to understand even very complex problems such as the radical-based aerobic oxidation of hydrocarbons catalyzed by transition-metal doped aluminophosphate frameworks discussed here.

Item Type:	Book Section
Date Type:	Publication
Status:	Published
Schools:	Chemistry Cardiff Catalysis Institute (CCI)
Publisher:	Elsevier
ISBN:	9780128050576
Last Modified:	23 Oct 2022 13:17
URI:	https://orca.cardiff.ac.uk/id/eprint/110232

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