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http://hdl.handle.net/1942/23266
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DC Field | Value | Language |
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dc.contributor.author | GELDOF, Davy | - |
dc.contributor.author | TASSI, Marco | - |
dc.contributor.author | CARLEER, Robert | - |
dc.contributor.author | ADRIAENSENS, Peter | - |
dc.contributor.author | Roevens, A. | - |
dc.contributor.author | Meynen, V. | - |
dc.contributor.author | Blockhuys, F. | - |
dc.date.accessioned | 2017-02-28T13:04:17Z | - |
dc.date.available | 2017-02-28T13:04:17Z | - |
dc.date.issued | 2017 | - |
dc.identifier.citation | SURFACE SCIENCE, 655, p. 31-38 | - |
dc.identifier.issn | 0039-6028 | - |
dc.identifier.uri | http://hdl.handle.net/1942/23266 | - |
dc.description.abstract | A DFT study on the adsorption of a series of phosphonic acids (PAs) on the TiO2 anatase (101) and (001) surfaces was performed. The adsorption energies and geometries of the most stable binding modes were compared to literature data and the effect of the inclusion of dispersion forces in the energy calculations was gauged. As the (101) surface is the most exposed surface of TiO2 anatase, the calculated chemical shifts and vibrational frequencies of PM adsorbed on this surface were compared to experimental 31P and 170 NMR and IR data in order to assign the two possible binding modes (mono- and bidentate) to peaks and bands in these spectra; due to the corrugated nature of anatase (101) tridentate binding is not possible on this surface. Analysis of the calculated and experimental 31P chemical shifts indicates that both monodentate and bidentate binding modes are present. For the reactive (001) surface, the results of the calculations indicate that both bi- and tridentate binding modes result in stable systems. Due to the particular sensitivity of 170 chemical shifts to hydrogen bonding and solvent effects, the model used is insufficient to assign these spectra at present. Comparison of calculated and experimental IR spectra leads to the conclusion that IR spectroscopy is not suitable for the characterization of the different binding modes of the adsorption complexes. | - |
dc.description.sponsorship | All calculations were performed using the Hopper HPC infrastructure at the CalcUA core facility of the University of Antwerp, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation - Flanders (FWO) and the Flemish Government – department EWI. This research was financially supported by FWO (Fonds Wetenschappelijk Onderzoek) via project GO12712N. | - |
dc.language.iso | en | - |
dc.publisher | ELSEVIER SCIENCE BV | - |
dc.rights | © 2016 Elsevier B.V. All rights reserved. | - |
dc.subject.other | Density functional theory; Titanium dioxide; Phosphonic acid; Binding mode; NMR spectra; IR spectra | - |
dc.subject.other | density functional theory; titanium dioxide; phosphonic acid; binding mode; NMR spectra; IR spectra | - |
dc.title | Binding modes of phosphonic acid derivatives adsorbed on TiO2 surfaces: Assignments of experimental IR and NMR spectra based on DFT/PBC calculations | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 38 | - |
dc.identifier.spage | 31 | - |
dc.identifier.volume | 655 | - |
local.format.pages | 8 | - |
local.bibliographicCitation.jcat | A1 | - |
dc.description.notes | [Geldof, D.; Blockhuys, F.] Univ Antwerp, Dept Chem, Groenenborgerlaan 171, B-2020 Antwerp, Belgium. [Geldof, D.; Tassi, M.; Carleer, R.; Adriaensens, P.] Univ Hasselt, Appl & Analyt Chem, Agoralaan, B-3590 Diepenbeek, Belgium. [Roevens, A.; Meynen, V.] Univ Antwerp, Dept Chem, Univ Pl 1, B-2610 Antwerp, Belgium. | - |
local.publisher.place | AMSTERDAM | - |
local.type.refereed | Refereed | - |
local.type.specified | Article | - |
local.type.programme | VSC | - |
dc.identifier.doi | 10.1016/j.susc.2016.09.001 | - |
dc.identifier.isi | 000390496900006 | - |
item.fullcitation | GELDOF, Davy; TASSI, Marco; CARLEER, Robert; ADRIAENSENS, Peter; Roevens, A.; Meynen, V. & Blockhuys, F. (2017) Binding modes of phosphonic acid derivatives adsorbed on TiO2 surfaces: Assignments of experimental IR and NMR spectra based on DFT/PBC calculations. In: SURFACE SCIENCE, 655, p. 31-38. | - |
item.validation | ecoom 2018 | - |
item.fulltext | With Fulltext | - |
item.accessRights | Open Access | - |
item.contributor | GELDOF, Davy | - |
item.contributor | TASSI, Marco | - |
item.contributor | CARLEER, Robert | - |
item.contributor | ADRIAENSENS, Peter | - |
item.contributor | Roevens, A. | - |
item.contributor | Meynen, V. | - |
item.contributor | Blockhuys, F. | - |
crisitem.journal.issn | 0039-6028 | - |
crisitem.journal.eissn | 1879-2758 | - |
Appears in Collections: | Research publications |
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geldof 1.pdf Restricted Access | Published version | 602.02 kB | Adobe PDF | View/Open Request a copy |
article.pdf | Peer-reviewed author version | 314.58 kB | Adobe PDF | View/Open |
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