Detail publikace

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

BUTERA, V.

Originální název

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

Typ

článek v časopise ve Web of Science, Jimp

Jazyk

angličtina

Originální abstrakt

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.

Klíčová slova

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

Autoři

BUTERA, V.

Vydáno

6. 3. 2024

Nakladatel

ROYAL SOC CHEMISTRY

Místo

CAMBRIDGE

ISSN

1463-9084

Periodikum

Physical Chemistry Chemical Physics

Ročník

26

Číslo

10

Stát

Spojené království Velké Británie a Severního Irska

Strany od

7950

Strany do

7970

Strany počet

21

URL

https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp00266k

Plný text v Digitální knihovně

http://hdl.handle.net/11012/249994

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"
}