Synchrotron radiation studies of H2O adsorption on TiO2(110)

Kurtz, Richard L.; Stockbauer, Roger; Msdey, Theodore E.; Román, E.; Segovia, JoséL. de

doi:10.1016/0039-6028(89)90626-2

Cited by 538 publications

(280 citation statements)

References 32 publications

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“…13,22 The majority of experimental work supports the view that molecular adsorption dominates in the first layer of water ( 1 ML) on nearly perfect surfaces at low temperatures (<350 K), and that water dissociates only at oxygen vacancy sites. [23][24][25][26][27][28][29][30][31][32][33] The evidence for this picture includes ultraviolet photoelectron spectroscopy (UPS) measurements by Kurtz et al 23 of the nearly perfect (110) surface, which was interpreted in terms of molecular adsorption at monolayer coverage (1 ML) at 160 K, dissociative adsorption at low coverage (∼0.1 ML) at 300 K, and suggested that the rate of dissociation is higher on defective surfaces. Two other UPS studies indicated dissociative adsorption at low coverage, but deduced that dissociation occurred only at oxygen vacancy defect sites.…”

Section: Introductionmentioning

confidence: 99%

“…As a sequel, the conclusions made from experimental studies vary notably in relation to the extent of dissociation on the nearly perfect surface at various temperatures. 23,27,31 An alternative interpretation of this evidence, and, in particular, of the HREELS spectrum, was developed on the basis of firstprinciples molecular dynamics. 34 In the calculated hydrogen vibrational power spectrum, both water bond-bending δ(HOH) and O-H stretching v(OH) signals were present.…”

Section: Introductionmentioning

confidence: 99%

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Water adsorption on rutile TiO2(110) for applications in solar hydrogen production: A systematic hybrid-exchange density functional study

et al. 2012

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Periodic hybrid-exchange density functional theory calculations are used to predict the structure of water on the rutile TiO 2 (110) surface ( 1 ML), which is an important first step towards understanding the photocatalytic processes that occur in solar water splitting. A detailed model describing the water-water and water-surface interactions is developed by exploring thoroughly the adsorption energetics. The possible adsorption mode-molecular, dissociative, or mixed-and the binding energy are studied as a function of coverage and arrangement, thus separation, of adsorbed species. These dependencies (coverage and arrangement) have a significant influence on the nature of the interactions involved in the H 2 O-TiO 2 system. The importance of both direct intermolecular and surface-mediated interactions between surface species is emphasized. Finally, to gain insight into the photooxidation of adsorbed species at the surface, the electronic structure of the predicted adsorbate-substrate geometries is analyzed in terms of total and projected density of states.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Water adsorption on rutile TiO2(110) for applications in solar hydrogen production: A systematic hybrid-exchange density functional study

et al. 2012

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“…Since the bond energy of metal-halide is much stronger than that of the metal-nitrogen bond, metal amide compounds are expected to have much higher reactivity with H2O, and therefore, tetrakis-(dimethylamino) titanium (TDMAT) and H2O have been used for ALD processes [ 31,32]. However, using H2O as oxidant has two main disadvantages: the water vapor exposure on TiO2 surface requires a very long purge time at the deposition temperature below 150°C [ 33], and the H2O-based ALD process brings impurities, such as hydroxyl groups (−OH) in the films [34,35]. The "dry" ALD process of TiO2 films using TDMAT and ozone (O3) may have more advantages, comparing to the TDMAT and H2O process.…”

Section: Introductionmentioning

confidence: 99%

Structure and photoluminescence of the TiO2 films grown by atomic layer deposition using tetrakis-dimethylamino titanium and ozone

Jin¹,

Liu²,

Lei³

et al. 2016

Nano Online

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TiO2 films were grown on silicon substrates by atomic layer deposition (ALD) using tetrakis-dimethylamino titanium and ozone. Amorphous TiO2 film was deposited at a low substrate temperature of 165°C, and anatase TiO2 film was grown at 250°C. The amorphous TiO2 film crystallizes to anatase TiO2 phase with annealing temperature ranged from 300°C to 1,100°C in N2 atmosphere, while the anatase TiO2 film transforms into rutile phase at a temperature of 1,000°C. Photoluminescence from anatase TiO2 films contains a red band at 600 nm and a green band at around 515 nm. The red band exhibits a strong correlation with defects of the under-coordinated Ti3+ ions, and the green band shows a close relationship with the oxygen vacancies on (101) oriented anatase crystal surface. A blue shift of the photoluminescence spectra reveals that the defects of under-coordinated Ti3+ ions transform to surface oxygen vacancies in the anatase TiO2 film annealing at temperature from 800°C to 900°C in N2 atmosphere.

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“…Rutile TiO 2 (110) surface, the most stable TiO 2 polymorph, is usually employed to model the surface adsorption. Experimentally, a water molecule was predicted on being molecularly adsorption onto the stoichiometric rutile TiO 2 (110) surface under the low coverage [41][42][43][44]. Theoretically, both molecularly and dissociative absorptions have been suggested by the DFT calculation [45][46][47].…”

Section: The Surface Of Titanium Dioxidementioning

confidence: 98%

Theoretical Studies of Titanium Dioxide for Dye-Sensitized Solar Cell and Photocatalytic Reaction

Bai¹,

Li²,

Zhang³

2017

Titanium Dioxide

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This chapter aims to provide researchers in the field of photovoltaics with the valuable information and knowledge needed to understand the physics and modeling of titanium dioxide for dye-sensitized solar cell and photocatalytic reaction. The electronic band structure of titanium dioxide, the treatment of the excited state of titanium dioxide, the molecular dynamics and ultrafast quantum dynamics simulations, and several promising photocatalytic schemes and important considerations for theoretical study are addressed and reviewed. The advanced computational strategies and methods and optimized models to achieve exact simulation are described and discussed, including first principle calculations, nonadiabatic molecular and quantum dynamics, wave function propagation methods, and surface construction of titanium dioxide. These advanced theoretical investigations have become highly active areas of photovoltaics research and powerful tools for the supplement and prediction of related experimental efforts.

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Synchrotron radiation studies of H2O adsorption on TiO2(110)

Cited by 538 publications

References 32 publications

Water adsorption on rutile TiO2(110) for applications in solar hydrogen production: A systematic hybrid-exchange density functional study

Water adsorption on rutile TiO2(110) for applications in solar hydrogen production: A systematic hybrid-exchange density functional study

Structure and photoluminescence of the TiO2 films grown by atomic layer deposition using tetrakis-dimethylamino titanium and ozone

Theoretical Studies of Titanium Dioxide for Dye-Sensitized Solar Cell and Photocatalytic Reaction

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