Publication detail
Density functional theory methods applied to homogeneous and heterogeneous catalysis: a short review and a practical user guide
BUTERA, V.
Original Title
Density functional theory methods applied to homogeneous and heterogeneous catalysis: a short review and a practical user guide
Type
journal article in Web of Science
Language
English
Original 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
Authors
BUTERA, V.
Released
6. 3. 2024
Publisher
ROYAL SOC CHEMISTRY
Location
CAMBRIDGE
ISBN
1463-9084
Periodical
Physical Chemistry Chemical Physics
Year of study
26
Number
10
State
United Kingdom of Great Britain and Northern Ireland
Pages from
7950
Pages to
7970
Pages count
21
URL
Full text in the Digital Library
BibTex
@article{BUT188925,
author="Valeria {Butera}",
title="Density functional theory methods applied to homogeneous and heterogeneous catalysis: a short review and a practical user guide",
journal="Physical Chemistry Chemical Physics",
year="2024",
volume="26",
number="10",
pages="7950--7970",
doi="10.1039/d4cp00266k",
issn="1463-9084",
url="https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp00266k"
}