Fluorine adsorption on transition metal surfaces: A DFT study
On the basis of Density Functional Theory calculation, the adsorption of fluorine was investigated on a) Cu(111), Au(111), Pd(111) and Pt(111) surfaces, b) on Pd monolayer surfaces over Cu(111), Au(111) and Pt(111) surface, and c) on the surfaces of Pd(111) monocrystal with inserted metal...
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2013-01-01
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doaj-61ba0a4b5d214f91af193466c70065952020-11-25T00:23:43ZengSerbian Chemical Society Journal of the Serbian Chemical Society0352-51391820-74212013-01-0178111763177310.2298/JSC130729095P0352-51391300095PFluorine adsorption on transition metal surfaces: A DFT studyPašti Igor A.0Gavrilov Nemanja M.1Mentus Slavko V.2Faculty of Physical Chemistry, BelgradeFaculty of Physical Chemistry, BelgradeFaculty of Physical Chemistry, Belgrade + Serbian Academy of Sciences and Arts, BelgradeOn the basis of Density Functional Theory calculation, the adsorption of fluorine was investigated on a) Cu(111), Au(111), Pd(111) and Pt(111) surfaces, b) on Pd monolayer surfaces over Cu(111), Au(111) and Pt(111) surface, and c) on the surfaces of Pd(111) monocrystal with inserted metal monolayer (M = Cu, Au, Pt) underneath the first Pd surface layer. The results evidenced that the adsorption did not cause significant structural parameters of metallic substrate. The strongest adsorption amounting to -4.49 eV was calculated in the case of Cu(111) surface. The Cu(111) and Au(111) surface atoms interact with F adatoms by the mediation of sp-band exclusively, while the surface atoms of Pt and Pd-based surfaces interact with F adatoms additionally by the mediation of d-band, too. In the case of Pt(111) and PdML/M(111) surfaces, the binding energies are correlated with the d-band center positions, which indicated a significant contribution of covalent interaction. These results confirmed that the nature of surface interaction of highly electronegative F atom with metallic surfaces depends significantly on the nature of the metal substrate. [Projekat Ministarstva nauke Republike Srbije, br. III 45014]http://www.doiserbia.nb.rs/img/doi/0352-5139/2013/0352-51391300095P.pdffluorineadsorptionelectronic structureadsorption trends |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Pašti Igor A. Gavrilov Nemanja M. Mentus Slavko V. |
spellingShingle |
Pašti Igor A. Gavrilov Nemanja M. Mentus Slavko V. Fluorine adsorption on transition metal surfaces: A DFT study Journal of the Serbian Chemical Society fluorine adsorption electronic structure adsorption trends |
author_facet |
Pašti Igor A. Gavrilov Nemanja M. Mentus Slavko V. |
author_sort |
Pašti Igor A. |
title |
Fluorine adsorption on transition metal surfaces: A DFT study |
title_short |
Fluorine adsorption on transition metal surfaces: A DFT study |
title_full |
Fluorine adsorption on transition metal surfaces: A DFT study |
title_fullStr |
Fluorine adsorption on transition metal surfaces: A DFT study |
title_full_unstemmed |
Fluorine adsorption on transition metal surfaces: A DFT study |
title_sort |
fluorine adsorption on transition metal surfaces: a dft study |
publisher |
Serbian Chemical Society |
series |
Journal of the Serbian Chemical Society |
issn |
0352-5139 1820-7421 |
publishDate |
2013-01-01 |
description |
On the basis of Density Functional Theory calculation, the adsorption of
fluorine was investigated on a) Cu(111), Au(111), Pd(111) and Pt(111)
surfaces, b) on Pd monolayer surfaces over Cu(111), Au(111) and Pt(111)
surface, and c) on the surfaces of Pd(111) monocrystal with inserted metal
monolayer (M = Cu, Au, Pt) underneath the first Pd surface layer. The
results evidenced that the adsorption did not cause significant structural
parameters of metallic substrate. The strongest adsorption amounting to
-4.49 eV was calculated in the case of Cu(111) surface. The Cu(111) and
Au(111) surface atoms interact with F adatoms by the mediation of sp-band
exclusively, while the surface atoms of Pt and Pd-based surfaces interact
with F adatoms additionally by the mediation of d-band, too. In the case of
Pt(111) and PdML/M(111) surfaces, the binding energies are correlated with
the d-band center positions, which indicated a significant contribution of
covalent interaction. These results confirmed that the nature of surface
interaction of highly electronegative F atom with metallic surfaces depends
significantly on the nature of the metal substrate. [Projekat Ministarstva
nauke Republike Srbije, br. III 45014] |
topic |
fluorine adsorption electronic structure adsorption trends |
url |
http://www.doiserbia.nb.rs/img/doi/0352-5139/2013/0352-51391300095P.pdf |
work_keys_str_mv |
AT pastiigora fluorineadsorptionontransitionmetalsurfacesadftstudy AT gavrilovnemanjam fluorineadsorptionontransitionmetalsurfacesadftstudy AT mentusslavkov fluorineadsorptionontransitionmetalsurfacesadftstudy |
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