Density functional theory methods applied to homogeneous and heterogeneous catalysis: a short review and a practical user guide

Butera, Valeria

Density functional theory methods applied to homogeneous and heterogeneous catalysis: a short review and a practical user guide

Files

d4cp00266k.pdf(762.08 KB)

Date

2024-03-06

Authors

Butera, Valeria

ORCID

0000-0002-4344-8118

Publisher

ROYAL SOC CHEMISTRY

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Abstract

The application of density functional theory (DFT) methods in catalysis has been growing fast in the last few decades thanks to both the availability of more powerful high computing resources and the development of new efficient approximations and approaches. DFT calculations allow for the understanding of crucial catalytic aspects that are difficult or even impossible to access by experiments, thus contributing to faster development of more efficient and selective catalysts. Depending on the catalytic system and properties under investigation, different approaches should be used. Moreover, the reliability of the obtained results deeply depends on the approximations involved in both the selected method and model. This review addresses chemists, physicists and materials scientists whose interest deals with the application of DFT-based computational tools in both homogeneous catalysis and heterogeneous catalysis. First, a brief introduction to DFT is presented. Then, the main approaches based on atomic centered basis sets and plane waves are discussed, underlining the main differences, advantages and limitations. Eventually, guidance towards the selection of the catalytic model is given, with a final focus on the evaluation of the energy barriers, which represents a crucial step in all catalytic processes. Overall, the review represents a rational and practical guide for both beginners and more experienced users involved in the wide field of catalysis. A rational and practical guide for the application of DFT methods in the wide field of catalysis.

Keywords

MOLECULAR-ORBITAL METHODS, GAUSSIAN-BASIS SETS, VALENCE BASIS-SETS, EFFECTIVE CORE POTENTIALS, EXTENDED BASIS-SETS, AB-INITIO CALCULATIONS, CONSISTENT BASIS-SETS, ENERGETIC SPAN MODEL, TRIPLE ZETA VALENCE, SPLIT-VALENCE

Citation

Physical Chemistry Chemical Physics. 2024, vol. 26, issue 10, p. 7950-7970.
https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp00266k

Document type

Peer-reviewed

Document version

Published version

Language of document

en