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

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dc.contributor.authorButera, Valeriacs
dc.coverage.issue10cs
dc.coverage.volume26cs
dc.date.accessioned2025-02-03T14:50:41Z
dc.date.available2025-02-03T14:50:41Z
dc.date.issued2024-03-06cs
dc.description.abstractThe 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.en
dc.formattextcs
dc.format.extent7950-7970cs
dc.format.mimetypeapplication/pdfcs
dc.identifier.citationPhysical Chemistry Chemical Physics. 2024, vol. 26, issue 10, p. 7950-7970.en
dc.identifier.doi10.1039/d4cp00266kcs
dc.identifier.issn1463-9084cs
dc.identifier.orcid0000-0002-4344-8118cs
dc.identifier.other188925cs
dc.identifier.urihttps://hdl.handle.net/11012/249994
dc.language.isoencs
dc.publisherROYAL SOC CHEMISTRYcs
dc.relation.ispartofPhysical Chemistry Chemical Physicscs
dc.relation.urihttps://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp00266kcs
dc.rightsCreative Commons Attribution 3.0 Unportedcs
dc.rights.accessopenAccesscs
dc.rights.sherpahttp://www.sherpa.ac.uk/romeo/issn/1463-9084/cs
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/cs
dc.subjectMOLECULAR-ORBITAL METHODSen
dc.subjectGAUSSIAN-BASIS SETSen
dc.subjectVALENCE BASIS-SETSen
dc.subjectEFFECTIVE CORE POTENTIALSen
dc.subjectEXTENDED BASIS-SETSen
dc.subjectAB-INITIO CALCULATIONSen
dc.subjectCONSISTENT BASIS-SETSen
dc.subjectENERGETIC SPAN MODELen
dc.subjectTRIPLE ZETA VALENCEen
dc.subjectSPLIT-VALENCEen
dc.titleDensity functional theory methods applied to homogeneous and heterogeneous catalysis: a short review and a practical user guideen
dc.type.driverarticleen
dc.type.statusPeer-revieweden
dc.type.versionpublishedVersionen
sync.item.dbidVAV-188925en
sync.item.dbtypeVAVen
sync.item.insts2025.02.03 15:50:41en
sync.item.modts2025.01.17 15:20:09en
thesis.grantorVysoké učení technické v Brně. Středoevropský technologický institut VUT. Epitaxní materiály a nanostrukturycs
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Epitaxní materiály a nanostruktury