2017
DOI: 10.1016/j.susc.2016.09.001
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Binding modes of phosphonic acid derivatives adsorbed on TiO2 surfaces: Assignments of experimental IR and NMR spectra based on DFT/PBC calculations

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 PAs adsorbed on this surface were compared to experimental 31 … Show more

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Cited by 28 publications
(43 citation statements)
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“…Geometries were optimized until the residual forces were below 0.001 Ry/au; the atoms in the lowest layer of the slab were constrained to their initial bulk positions, while all other layers were allowed to relax. This calculation method was validated in a previous study [16].…”
Section: Quantum Chemical Calculationsmentioning
confidence: 99%
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“…Geometries were optimized until the residual forces were below 0.001 Ry/au; the atoms in the lowest layer of the slab were constrained to their initial bulk positions, while all other layers were allowed to relax. This calculation method was validated in a previous study [16].…”
Section: Quantum Chemical Calculationsmentioning
confidence: 99%
“…However, also the number of hydroxyl groups is a determining factor for the grafting density. A PA can bind to multiple hydroxyl groups, depending on the binding modes of the PA (mono, bi and tridentate) [16]. Furthermore, not all hydroxyl groups are necessarily available due to steric effects.…”
Section: Solute-solvent Interaction: Modification With 3pa and Phpa Imentioning
confidence: 99%
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“…These values are in good agreement with previousc alculations. [52] On this basis, the 31 Pc hemical shifts obtained from fits of the experimentals pectra of the supported rhodium/ bipyridine complexes suggest that the monodentate binding mode ci sp redominant (line at ca. 25 ppm).…”
Section: Characterization Of the Supported Catalystsmentioning
confidence: 97%
“…[52] On this basis, the 31 Pc hemical shifts obtained from fits of the experimentals pectra of the supported rhodium/ bipyridine complexes suggest that the monodentate binding mode ci sp redominant (line at ca. [52] On this basis, the 31 Pc hemical shifts obtained from fits of the experimentals pectra of the supported rhodium/ bipyridine complexes suggest that the monodentate binding mode ci sp redominant (line at ca.…”
Section: Characterization Of the Supported Catalystsmentioning
confidence: 97%