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Surface Chemistry of Oxygen on Aluminum-Performance of the Density Functionals: PBE, PBE0, M06, and M06-L
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Materials Technology.ORCID iD: 0000-0002-0086-5536
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Materials Technology.ORCID iD: 0000-0002-9920-5393
2016 (English)In: Journal of Computational Chemistry, ISSN 0192-8651, E-ISSN 1096-987X, Vol. 37, no 9, 787-794 p.Article in journal (Refereed) PublishedText
Abstract [en]

We investigated the performance of the density functional theory (DFT) functionals PBE, PBE0, M06, and M06-L for describing the molecular and dissociative adsorption of O2 onto pure and doped Al(111) surfaces. Adsorption of O2 was studied at the perfect Al(111) surface and compared with the case where an additional Al atom was present as an adatom. Additionally, we studied how these functionals perform when different dopants are present at the Al(111) surface in two distinct geometries: as an adatom or as a substitutional atom replacing an Al atom. The performance of the different functionals is greatly affected by the surface geometry. The inclusion of Hartree-Fock exchange in the functional leads to slight differences in adsorption energies for molecular adsorption of O2. These differences become very pronounced for dissociative adsorption, with the hybrids PBE0 and M06 predicting more exergonic adsorption than PBE and M06-L. Furthermore, PBE0 and M06 predicted trends in adsorption energies for defective and perfect surfaces which are in line with the experimental knowledge of the effects of surface defects in adsorption energies. The predictions of the non-hybrids PBE and M06-L point in the opposite direction. The analysis of the contributions of the van der Waals (vdW) forces to the adsorption energies reveals that the PBE and PBE0 functionals have similar difficulties in describing vdW interactions for molecular adsorption of O2 while the M06 functional can give a description of these forces with an accuracy which is at least similar to that of the correction of the D3 type.

Place, publisher, year, edition, pages
Wiley Periodicals , 2016. Vol. 37, no 9, 787-794 p.
Keyword [en]
density functional theory, adsorption, oxygen, aluminum, surface, o2, al, PBE0, PBE, M06
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-185605DOI: 10.1002/jcc.24233ISI: 000372949300001PubMedID: 26515122ScopusID: 2-s2.0-84959172613OAI: oai:DiVA.org:kth-185605DiVA: diva2:924221
Funder
Swedish Foundation for Strategic Research
Note

QC 20160428

Available from: 2016-04-28 Created: 2016-04-25 Last updated: 2016-04-28Bibliographically approved

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Lousada, Claudio M.Korzhavyi, Pavel A.
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