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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26620%2F24%3APU151584" target="_blank" >RIV/00216305:26620/24:PU151584 - isvavai.cz</a>

Result on the web

<a href="https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp00266k" target="_blank" >https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp00266k</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/d4cp00266k" target="_blank" >10.1039/d4cp00266k</a>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10405 - Electrochemistry (dry cells, batteries, fuel cells, corrosion metals, electrolysis)

Project

—

Continuities

—

Publication year

2024

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

1463-9084

Volume of the periodical

26

Issue of the periodical within the volume

10

Country of publishing house

GB - UNITED KINGDOM

Number of pages

21

Pages from-to

7950-7970

UT code for WoS article

001169483000001

EID of the result in the Scopus database

2-s2.0-85186259805