Hydrogen bond dynamical properties of adsorbed liquid water monolayers with various TiO<sub>2</sub>interfaces

English, Niall J.; Kavathekar, Ritwik S.; MacElroy, J. M. D.

doi:10.1080/00268976.2012.683888

Cited by 26 publications

(26 citation statements)

References 22 publications

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“…Additionally, the selection of crystal planes will also exert a certain effect on the stability of hydrogen bonds. This point was also confirmed in a subsequent study by English et al [153]. The authors simulated the molecular dynamics of hydrogen bonds formed by water molecules and rutile TiO 2 (110), (101), (100) and anatase TiO 2 (101) crystal faces at room temperature.…”

Section: Hydrogen Bonds Formed By Water Molecules On the Surface Of Tsupporting

confidence: 62%

Theoretical calculation of a TiO₂-based photocatalyst in the field of water splitting: A review

Gao

2020

Nanotechnology Reviews

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Currently, energy and environmental problems are becoming more serious. The use of solar energy to split water and produce clean, renewable hydrogen as an energy source is a feasible and effective approach to solve these problems. As the most promising semiconductor material for photocatalytic water splitting, TiO2-based nanomaterials have received increasing attention from researchers in academia and industry in recent years. This review describes the research progress in the theoretical calculations of TiO2-based photocatalysts in water splitting. First, it briefly introduces some commonly used theoretical calculation methods, the crystal structure of TiO2 and its photocatalytic mechanism, and the principle of doping and heterojunction modification to improve the photocatalytic performance of TiO2. Subsequently, the adsorption state of water molecules with different coverages on the surface of TiO2, the rate-limiting steps of the splitting of water molecules on the surface of TiO2, and the transfer process of photogenerated current carriers at the interface between water molecules and TiO2 are analyzed. In addition, a brief review of research into the theoretical calculations of TiO2-based commercial photocatalysts in the field of water splitting is also provided. Finally, the calculation of TiO2-based photocatalytic water-splitting simulations is summarized, and possible future research and development directions are discussed.

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Section: Hydrogen Bonds Formed By Water Molecules On the Surface Of Tsupporting

confidence: 62%

Theoretical calculation of a TiO₂-based photocatalyst in the field of water splitting: A review

Gao

2020

Nanotechnology Reviews

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“…For a wide range of titania surfaces, we have also considered hydrogen-bonding kinetics between bridging oxygen atoms and water molecules adsorbed physically [17]. For confined water molecules, we have reproduced well vibrational-spectra data with respect to INS spectra [18].…”

Section: Introductionmentioning

confidence: 64%

Diffusivity and Mobility of Adsorbed Water Layers at TiO2 Rutile and Anatase Interfaces

English

2015

Crystals

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Molecular-dynamics simulations have been carried out to study diffusion of water molecules adsorbed to anatase-(101) and rutile-(110) interfaces at room temperature (300 K). The mean squared displacement (MSD) of the adsorbed water layers were determined to estimate self-diffusivity therein, and the mobility of these various layers was gauged in terms of the "swopping" of water molecules between them. Diffusivity was substantially higher within the adsorbed monolayer at the anatase-(101) surface, whilst the anatase-(101) surface's more open access facilitates easier contact of adsorbed water molecules with those beyond the first layer, increasing the level of dynamical inter-layer exchange and mobility of the various layers. It is hypothesised that enhanced ease of access of water to the anatase-(101) surface helps to rationalise experimental observations of its comparatively greater photo-activity.

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“…[15][16][17][18][19][20][21][22] Detail analyses of hydrogen bonding confirmed the layered structure of water on TiO 2 interface observed in experiments. [23][24][25] Structure of electric double layer (EDL) formed in an electrolyte in contact with the charged surface of titania was investigated by standing X-ray waves measurements 26 as well as by computer simulations. 27,28 Recently, a correlation between the depletion a) Authors to whom correspondence should be addressed.…”

Section: Introductionmentioning

confidence: 99%

Oscillating electric-field effects on adsorbed-water at rutile- and anatase-TiO2 surfaces

Futera

English

2016

The Journal of Chemical Physics

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We have performed non-equilibrium molecular dynamics simulations of various TiO/water interfaces at ambient temperature in presence of oscillating electric fields in frequency range 20-100 GHz and RMS intensities 0.05-0.25 V/Å. Although the externally applied fields are by one order of magnitude lower than the intrinsic electric field present on the interfaces (∼1.5-4.5 V/Å), significant non-thermal coupling of rotational and translational motion of water molecules was clearly observed. Enhancement of the motion, manifested by increase of diffusivity, was detected in the first hydration layer, which is known to be heavily confined by adsorption to the TiO surface. Interestingly, the diffusivity increases more rapidly on anatase than on rutile facets where the adsorbed water was found to be more organized and restrained. We observed that the applied oscillating field reduces number of hydrogen bonds on the interface. The remaining H-bonds are weaker than those detected under zero-field conditions; however, their lifetime increases on most of the surfaces when the low-frequency fields are applied. Reduction of adsorption interaction was observed also in IR spectra of interfacial water where the directional patterns are smeared as the intensities of applied fields increase.

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Hydrogen bond dynamical properties of adsorbed liquid water monolayers with various TiO₂interfaces

Cited by 26 publications

References 22 publications

Theoretical calculation of a TiO₂-based photocatalyst in the field of water splitting: A review

Theoretical calculation of a TiO₂-based photocatalyst in the field of water splitting: A review

Diffusivity and Mobility of Adsorbed Water Layers at TiO2 Rutile and Anatase Interfaces

Oscillating electric-field effects on adsorbed-water at rutile- and anatase-TiO2 surfaces

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Hydrogen bond dynamical properties of adsorbed liquid water monolayers with various TiO2interfaces

Cited by 26 publications

References 22 publications

Theoretical calculation of a TiO2-based photocatalyst in the field of water splitting: A review

Theoretical calculation of a TiO2-based photocatalyst in the field of water splitting: A review

Diffusivity and Mobility of Adsorbed Water Layers at TiO2 Rutile and Anatase Interfaces

Oscillating electric-field effects on adsorbed-water at rutile- and anatase-TiO2 surfaces

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Product

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Hydrogen bond dynamical properties of adsorbed liquid water monolayers with various TiO₂interfaces

Theoretical calculation of a TiO₂-based photocatalyst in the field of water splitting: A review

Theoretical calculation of a TiO₂-based photocatalyst in the field of water splitting: A review