Molecular dynamics simulation of the effect of pH on the adsorption of rhodamine laser dyes on TiO<sub>2</sub>hydroxylated surfaces

Hamad, Said; Sánchez‐Valencia, Juan R.; Barranco, Ángel; Mejías, José A.; González‐Elipe, Agustín R.

doi:10.1080/08927020903108083

Cited by 16 publications

(15 citation statements)

References 46 publications

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“…This soft-phonon-mode-based mechanism was further confirmed by results of our molecular dynamics (MD) simulation of α-PbO 2 -type TiO 2 which was carried out at experimental conditions of 300 K and 37 GPa. 17 The MD simulation was implemented by the "General Utility Lattice Program"(GULP) package 42 with an NPT ensemble using the Dreiding empirical force potential, 43 which has previously been adopted in simulations of molecular adsorption on the TiO 2 surface, 44 zeolite-confined Ti(OH) 4 nanoparticles, 45 and other surfactant interactions at mineral surfaces. 46 The Nosé-Hoover thermostat was applied to control the temperature.…”

Section: Discussionmentioning

confidence: 99%

Dielectric properties and lattice dynamics ofα-PbO2-type TiO2: The role of soft phonon modes in pressure-induced phase transition to baddel

2011

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The dielectric tensor and lattice dynamics of α-PbO 2 -type TiO 2 have been investigated using density functional perturbation theory, with a focus on responses of the vibrational frequencies to pressure. The calculated Raman spectra under different pressures are in good agreement with available experimental results; and the symmetry assignments of the Raman peaks of α-PbO 2 -type TiO 2 are given. In addition, we identified two anomalously IR-active soft phonon modes, B 1u and B 3u , respectively, around 200 cm −1 which have not been observed in high-pressure experiments. Comparison of the phonon dispersions at 0 and 10 GPa reveals that softening of phonon modes also occurs for the zone-boundary modes. The B 1u and B 3u modes play an important role in transformation from the α-PbO 2 -type to the baddeleyite phase. The significant relaxations of the oxygen atoms from the Ti 4 plane in the Ti 2 O 2 Ti 2 complex of the baddeleyite phase are directly correlated with the oxygen displacements along the directions given by the eigenvectors of the soft B 1u and B 3u modes in the α-PbO 2 -type phase.

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Section: Discussionmentioning

confidence: 99%

Dielectric properties and lattice dynamics ofα-PbO2-type TiO2: The role of soft phonon modes in pressure-induced phase transition to baddel

2011

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“…The incorporation into the nanocolumnar film of a luminescent or alternative guest molecule with specific functionality [246] presents some similarities with conventional synthesis routes utilized for the sol-gel method [508][509][510] and wet-chemistry processes [511] used in the fabrication of hybrid luminescent materials. In these hybrid OAD films, however, functional molecules are anchored to the chemical functionalities of oxide surfaces (e.g., the -OH groups in TiO 2 or SiO 2 nanoporous films) either electrostatically [243,246,512] or by forming covalent bonds [244]. The luminescence of the resulting hybrid nanocomposite depends on the dye distribution (i.e., the aggregation state of dye molecules or simply the distance between them) within the porous nanocolumnar structure of the films.…”

Section: Luminescent Filmsmentioning

confidence: 99%

Perspectives on oblique angle deposition of thin films: From fundamentals to devices

Barranco

Borrás

González‐Elipe

et al. 2016

Progress in Materials Science

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618

436

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a b s t r a c tThe oblique angle configuration has emerged as an invaluable tool for the deposition of nanostructured thin films. This review develops an up to date description of its principles, including the atomistic mechanisms governing film growth and nanostructuration possibilities, as well as a comprehensive description of the applications benefiting from its incorporation in actual devices. In contrast with other reviews on the subject, the electron beam assisted evaporation technique is analyzed along with other methods operating at oblique angles, including, among others, magnetron sputtering and pulsed laser or ion beam-assisted deposition techniques. To account for the existing differences between deposition in vacuum or in the presence of a plasma, mechanistic simulations are critically revised, discussing well-established paradigms such as the tangent or cosine rules, and proposing new models that explain the growth of tilted porous nanostructures. In the second part, we present an extensive description of applications wherein oblique-angle-deposited thin films are of relevance. From there, we proceed by considering the requirements of a large number of functional devices in which these films are currently being utilized (e.g., solar cells, Li batteries, electrochromic glasses, biomaterials, sensors, etc.), and subsequently describe how and why these nanostructured materials meet with these needs.

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“…Even if the sorption is performed at similar pH, the surface charge if the materials may be different. Since the point of zero charge (PZC) of P25 is evaluated at pH ≈ 6 [37], adsorption of cationic molecule Rh6G is favoured under basic conditions compared to acidic conditions in similar ionic strength or without competing species and specific interactions [38]. When pH increases from 6 to 8, Rh6G is more easily attracted by the P25 surface, and the adsorption is more favourable as observed on Figure 3.…”

Section: Resultsmentioning

confidence: 94%

How competitive species such as buffer solutions influence the adsorption of dyes onto photocatalyst TiO 2 particles

Darmograi

Kus

Martin-Gassin

et al. 2017

Materials Research Bulletin

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Molecular dynamics simulation of the effect of pH on the adsorption of rhodamine laser dyes on TiO₂hydroxylated surfaces

Cited by 16 publications

References 46 publications

Dielectric properties and lattice dynamics ofα-PbO2-type TiO2: The role of soft phonon modes in pressure-induced phase transition to baddel

Dielectric properties and lattice dynamics ofα-PbO2-type TiO2: The role of soft phonon modes in pressure-induced phase transition to baddel

Perspectives on oblique angle deposition of thin films: From fundamentals to devices

How competitive species such as buffer solutions influence the adsorption of dyes onto photocatalyst TiO 2 particles

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Molecular dynamics simulation of the effect of pH on the adsorption of rhodamine laser dyes on TiO2hydroxylated surfaces

Cited by 16 publications

References 46 publications

Dielectric properties and lattice dynamics ofα-PbO2-type TiO2: The role of soft phonon modes in pressure-induced phase transition to baddel

Dielectric properties and lattice dynamics ofα-PbO2-type TiO2: The role of soft phonon modes in pressure-induced phase transition to baddel

Perspectives on oblique angle deposition of thin films: From fundamentals to devices

How competitive species such as buffer solutions influence the adsorption of dyes onto photocatalyst TiO 2 particles

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Product

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Molecular dynamics simulation of the effect of pH on the adsorption of rhodamine laser dyes on TiO₂hydroxylated surfaces