Electronic and structural properties of SnxTi1−xO2 solid solutions: a periodic DFT study

Sensato, Fabrício R.; Custódio, Rogério; Longo, Elson; Beltrán, Armando; Andrés, Juán

doi:10.1016/s0920-5861(03)00382-1

Cited by 76 publications

(61 citation statements)

References 47 publications

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“…[41][42][43][44][45] In fact, DFT has been applied to evaluate the stability of stoichiometric pure SnO 2 and TiO 2 surfaces showing that for both crystals the (110) surface is the most favored. Moreover, the Sn 1-x Ti x O 2 bulk system has been studied by DFT 46 confirming the experimentally measured variation from Vegard's law for the rutile lattice parameters. …”

Section: Introductionsupporting

confidence: 72%

First Principles Analysis of H₂O Adsorption on the (110) Surfaces of SnO₂, TiO₂ and Their Solid Solutions

et al. 2011

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Both associative and dissociative H2O adsorption on SnO2(110), TiO2(110), and Ti-enriched Sn1-xTixO2(110) surfaces have been investigated at low (1/12 monolayer (ML)) and high coverage (1 ML) by density functional theory calculations using the Gaussian and plane waves formalism. The use of a large supercell allowed the simulation at low symmetry levels. On SnO2(110), dissociative adsorption was favored at all coverages and was accompanied by stable associative H2O configurations. Increasing the coverage from 1/12 to 1 ML stabilized the (associatively or dissociatively) adsorbed H2O on SnO2(110) because of the formation of intermolecular H bonds. In contrast, on TiO2(110), the adsorption of isolated H2O groups (1/12 ML) was more stable than at high coverage, and the favored adsorption changed from dissociative to associative with increasing coverage. For dissociative H2O adsorption on Ti-enriched Sn1-xTixO2(110) surfaces with Ti atoms preferably located on 6-fold-coordinated surface sites, the analysis of the Wannier centers showed a polarization of electrons surrounding bridging O atoms that were bound simultaneously to 6-fold-coordinated Sn and Ti surface atoms. This polarization suggested the formation of an additional bond between the 6-fold-coordinated Ti-6c and bridging O atoms that had to be broken upon H2O adsorption. As a result, the H2O adsorption energy initially decreased, with increasing surface Ti content reaching a minimum at 25% Ti for 1/12 ML. This behavior was even more accentuated at high H2O coverage (1 ML) with the adsorption energy decreasing rapidly from 145.2 to 101.6 kJ/mol with the surface Ti content increasing from 0 to 33%. A global minimum of binding energies at both low and high coverage was found between 25 and 33% surface Ti content, which may explain the minimal cross-sensitivity to humidity previously reported for Sn1-xTixO2 gas sensors. Above 12.5% surface Ti content, the binding energy decreased with increasing coverage, suggesting that the partial desorption of H2O is facilitated at a high fractional coverage.

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Section: Introductionsupporting

confidence: 72%

First Principles Analysis of H₂O Adsorption on the (110) Surfaces of SnO₂, TiO₂ and Their Solid Solutions

et al. 2011

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“…In addition, the shift of the band position may promote the separation of photoexcited electrons and holes, which is also favorable for photocatalytic reactions. 42,43 The formation of more structural defects may be another possible factor contributing to the enhanced photoactivity. As Yu et al 17 suggested, the structural defects may ionsorb oxygen as photoactive O -species and lead to increased photocatalytic activity.…”

Section: Photocatalytic Activitymentioning

confidence: 99%

Preparation and Photocatalytic Properties of Ti_1−xZr_xO₂ Solid Solution

Gao

Cao

et al. 2007

Chin. J. Chem.

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A series of Ti 1-x Zr x O 2 materials were synthesized through a multistep sol-gel process. The structural characteristics were investigated using X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS) and Raman measurements. The experimental results showed that a solid solution could be obtained at low Zr/(Ti＋Zr) molar ratios (x ≤0.319). Raman measurements exhibited that the presence of zirconium in the solid solutions greatly retarded the amorphous-anatase and anatase-rutile transitions. The diffuse reflectance UV-Vis spectra revealed that the bandgap of the solid solution was enlarged gradually with the increment of incorporated zirconium content. The Ti 1-x Zr x O 2 solid solutions exhibited higher photocatalytic activity than pure TiO 2 for the degradation of 4-chlorophenol aqueous solution.

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“…22 These two effects can be the key factors controlling the rate for the photo-generated electron/hole recombination. These theoretical results 23 are capable of explaining the enhancement of photo-activity in Sn x Ti 1-x O 2 solid solutions.…”

Section: Introductionmentioning

confidence: 73%

Optical Absorption Property and Photo‐catalytic Activity of Tin Dioxide‐doped Titanium Dioxides

Xia

Jiang

et al. 2008

Chin. J. Chem.

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SnO 2 -doped TiO 2 films and composite oxide powders have been prepared by a sol-gel method. Ti(OC 4 H 9 ) 4 and SnCl 4 •5H 2 O were used as precursors and C 2 H 5 OH was used as solvent. The optical absorption measurements indicate that the composite oxide SnO 2 -TiO 2 thin films exhibit smaller optical energy band gaps than pure TiO 2 thin films and the optical energy band gap decreases as calcining temperature increases. X-ray diffraction was used to characterize the phase transition for the composite oxide powders at different calcining temperatures. Aanatase phase is the main crystal structure in both pure

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Electronic and structural properties of SnxTi1−xO2 solid solutions: a periodic DFT study

Cited by 76 publications

References 47 publications

First Principles Analysis of H₂O Adsorption on the (110) Surfaces of SnO₂, TiO₂ and Their Solid Solutions

First Principles Analysis of H₂O Adsorption on the (110) Surfaces of SnO₂, TiO₂ and Their Solid Solutions

Preparation and Photocatalytic Properties of Ti_1−xZr_xO₂ Solid Solution

Optical Absorption Property and Photo‐catalytic Activity of Tin Dioxide‐doped Titanium Dioxides

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Electronic and structural properties of SnxTi1−xO2 solid solutions: a periodic DFT study

Cited by 76 publications

References 47 publications

First Principles Analysis of H2O Adsorption on the (110) Surfaces of SnO2, TiO2 and Their Solid Solutions

First Principles Analysis of H2O Adsorption on the (110) Surfaces of SnO2, TiO2 and Their Solid Solutions

Preparation and Photocatalytic Properties of Ti1−xZrxO2 Solid Solution

Optical Absorption Property and Photo‐catalytic Activity of Tin Dioxide‐doped Titanium Dioxides

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First Principles Analysis of H₂O Adsorption on the (110) Surfaces of SnO₂, TiO₂ and Their Solid Solutions

First Principles Analysis of H₂O Adsorption on the (110) Surfaces of SnO₂, TiO₂ and Their Solid Solutions

Preparation and Photocatalytic Properties of Ti_1−xZr_xO₂ Solid Solution