Periodic INDO calculations of organic adsorbates on a TiO2 surface

Persson, Petter; Stashans, Arvids; Bergström, R. W.; Lunell, Sten

doi:10.1002/(sici)1097-461x(1998)70:4/5<1055::aid-qua53>3.0.co;2-0

Cited by 51 publications

(13 citation statements)

References 23 publications

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“…Such a structure is also supported by theoretical calculations. 17,[43][44] The match between the geometries of the oxide surface and the adsorbing molecule has a decisive influence on the possible interactions between a larger molecule and a substrate. Therefore, geometrical differences between the oxides studied here, such as the metal-metal distance (TiO 2 3.8 Å, ZnO 3.2 Å) may be important for the possibilities to form strong bonds.…”

Section: Resultsmentioning

confidence: 99%

“…Theoretical work on formic acid adsorbed on ZnO suggests, however, that both monodentate and bidentate bonding are possible. 44,45 The O1s spectra measured for RuL 2 L′ and OsL 2 L′ adsorbed onto nanostructured ZnO are shown in Figure 1c,d. The RuL 2 L′and OsL 2 L′-sensitized surfaces display almost identical O1s spectra having a peak at about 531.4 eV and shoulders at 533.4 and 530.4 eV.…”

Section: Resultsmentioning

confidence: 99%

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Electron Spectroscopic Studies of Bis-(2,2‘-bipyridine)-(4,4‘-dicarboxy-2,2‘-bipyridine)-ruthenium(II) and Bis-(2,2‘-bipyridine)-(4,4‘-dicarboxy-2,2‘-bipyridine)-osmium(II) Adsorbed on Nanostructured TiO₂and ZnO Surfaces

et al. 2002

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The adsorption of the dyes bis-(2,2‘-bipyridine)-(4,4‘-dicarboxy-2,2‘-bipyridine)-ruthenium(II) and bis-(2,2‘-bipyridine)-(4,4‘-dicarboxy-2,2‘-bipyridine)-osmium(II) on nanostructured TiO2 and ZnO was investigated by photoelectron spectroscopy (PES) using synchrotron radiation. Comparison of the results gives insight into the electronic structure of the molecules, as well as to their interaction with the substrates. The identity of the central metal ion of the dye complex was found not to influence the bonding mode of the molecule on the surfaces. However, when comparing the adsorption on the two metal oxides, the chemical state of the carboxyl group was found to be different. Binding to TiO2 results in four chemically equivalent carboxyl oxygens, while the oxygens are found chemically nonequivalent for adsorption onto ZnO. In addition, information concerning the frontier electronic structure was obtained by measuring the valence band region by PES using different photon energies and the N1s near edge X-ray absorption spectroscopy (NEXAFS) spectra for the two molecules adsorbed on the surfaces.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Electron Spectroscopic Studies of Bis-(2,2‘-bipyridine)-(4,4‘-dicarboxy-2,2‘-bipyridine)-ruthenium(II) and Bis-(2,2‘-bipyridine)-(4,4‘-dicarboxy-2,2‘-bipyridine)-osmium(II) Adsorbed on Nanostructured TiO₂and ZnO Surfaces

et al. 2002

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“…First principles studies have been published on small organic adsorbates, e.g., formic acid (HCOOH) on the rutile (110), 9 and anatase (101) 10 surfaces. Using semiempirical calculations larger adsorbates can be studied, and we have studied the adsorption geometry of bi-isonicotinic acid on the rutile (110) 11,12 and anatase (101) 13,14 surfaces using periodic INDO calculations. Electronic properties of the interface between bi-isonicotinic acid and the TiO 2 rutile (110) surface was also studied recently using a semiempirical cluster approach.…”

Section: Introductionmentioning

confidence: 99%

Quantum Chemical Study of Photoinjection Processes in Dye-Sensitized TiO₂ Nanoparticles

2000

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Results from quantum chemical INDO/S-CI calculations of the absorption properties of anatase TiO 2 nanoparticles sensitized by catechol and benzoic acid are reported. Experimental observations that catechol causes a strong shift in the TiO 2 absorption threshold, while benzoic acid does not, are explained from the calculations which indicate that only catechol introduces electronic levels in the TiO 2 band gap. The 420 nm excitation in the TiO 2 + catechol system responsible for the shift is seen to be a charge-transfer excitation from the catechol π HOMO orbital to Ti(3d) levels at the bottom of the conduction band. A direct photoinjection scheme which does not involve excited states of the adsorbate is proposed to account for the electron injection process.

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“…An important condition for ordered binding is that the relative positions and orientations of the anchor groups are such that they can form simultaneous surface bonds without significantly increasing structural strain in the adsorbate. 7,10,11 New strategies to develop anchor units that carry several anchor groups are therefore interesting, and recently developed examples include anchor units that carry both two and three (e.g. so called tripod-shaped) anchor groups.…”

Section: Introductionmentioning

confidence: 99%

Calculations of interfacial interactions in pyrene-Ipa rod sensitized nanostructured TiO2

et al. 2009

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Pyrene chromophores carrying different rigid rod spacer groups (ethynylene, ethynylene-phenylene-ethynylene, and ethynylene-bicyclo[2.2.2]octylene-ethynylene) and bound to TiO2 nanostructured materials via an isophthalic acid (Ipa) anchor group have been investigated using quantum chemical calculations in order to elucidate structural and electronic properties of dye-sensitized semiconductor structures capable of long-range photoinduced interfacial electron transfer. The calculations are used to study firstly the effect of the anchor and spacer groups on the electronic properties of the pyrene-dyes, secondly the binding of isophthalic acid to nanostructured TiO2, and thirdly the interfacial electronic interactions for dye-sensitized nanostructured TiO2 relevant to dye-sensitized solar cell applications. Together, these calculations provide theoretical insights into the effect of incorporating rigid rod anchor-cum-spacer group motifs in sensitizers for e.g. solar cell applications. In particular, the calculations help to rationalize the strong influence of the rods on the photophysical properties of the sensitizers in terms of electronic interactions between the individual chromophore, spacer, and anchor segments, as well as to provide information about interfacial electronic interactions of interest for the capabilities of the rods to act as efficient mediators of photoinduced interfacial charge separation.

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Periodic INDO calculations of organic adsorbates on a TiO2 surface

Cited by 51 publications

References 23 publications

Electron Spectroscopic Studies of Bis-(2,2‘-bipyridine)-(4,4‘-dicarboxy-2,2‘-bipyridine)-ruthenium(II) and Bis-(2,2‘-bipyridine)-(4,4‘-dicarboxy-2,2‘-bipyridine)-osmium(II) Adsorbed on Nanostructured TiO₂and ZnO Surfaces

Electron Spectroscopic Studies of Bis-(2,2‘-bipyridine)-(4,4‘-dicarboxy-2,2‘-bipyridine)-ruthenium(II) and Bis-(2,2‘-bipyridine)-(4,4‘-dicarboxy-2,2‘-bipyridine)-osmium(II) Adsorbed on Nanostructured TiO₂and ZnO Surfaces

Quantum Chemical Study of Photoinjection Processes in Dye-Sensitized TiO₂ Nanoparticles

Calculations of interfacial interactions in pyrene-Ipa rod sensitized nanostructured TiO2

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Periodic INDO calculations of organic adsorbates on a TiO2 surface

Cited by 51 publications

References 23 publications

Electron Spectroscopic Studies of Bis-(2,2‘-bipyridine)-(4,4‘-dicarboxy-2,2‘-bipyridine)-ruthenium(II) and Bis-(2,2‘-bipyridine)-(4,4‘-dicarboxy-2,2‘-bipyridine)-osmium(II) Adsorbed on Nanostructured TiO2and ZnO Surfaces

Electron Spectroscopic Studies of Bis-(2,2‘-bipyridine)-(4,4‘-dicarboxy-2,2‘-bipyridine)-ruthenium(II) and Bis-(2,2‘-bipyridine)-(4,4‘-dicarboxy-2,2‘-bipyridine)-osmium(II) Adsorbed on Nanostructured TiO2and ZnO Surfaces

Quantum Chemical Study of Photoinjection Processes in Dye-Sensitized TiO2 Nanoparticles

Calculations of interfacial interactions in pyrene-Ipa rod sensitized nanostructured TiO2

Contact Info

Product

Resources

About

Electron Spectroscopic Studies of Bis-(2,2‘-bipyridine)-(4,4‘-dicarboxy-2,2‘-bipyridine)-ruthenium(II) and Bis-(2,2‘-bipyridine)-(4,4‘-dicarboxy-2,2‘-bipyridine)-osmium(II) Adsorbed on Nanostructured TiO₂and ZnO Surfaces

Electron Spectroscopic Studies of Bis-(2,2‘-bipyridine)-(4,4‘-dicarboxy-2,2‘-bipyridine)-ruthenium(II) and Bis-(2,2‘-bipyridine)-(4,4‘-dicarboxy-2,2‘-bipyridine)-osmium(II) Adsorbed on Nanostructured TiO₂and ZnO Surfaces

Quantum Chemical Study of Photoinjection Processes in Dye-Sensitized TiO₂ Nanoparticles