An ONIOM and DFT study of water and ammonia adsorption on anatase TiO<sub>2</sub> (001) cluster

Erdogan, Rezan; Önal, Işık

doi:10.1002/qua.22501

Cited by 15 publications

(14 citation statements)

References 40 publications

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“…It has three important polymorphs in nature including anatase, rutile and brookite 10 . Among these crystalline forms, the anatase form is increasingly used in different fields of science and technology [5][6][7][8][9] . Several scientific investigations have been done in order to discover particular characteristics and promising utilities of titanium dioxide and some progresses have been achieved [11][12][13][14] .…”

Section: Introductionmentioning

confidence: 99%

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The adsorption of SO₂ on TiO₂ anatase nanoparticles: a density functional theory study

2016

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First-principles calculations have been carried out to investigate the adsorption properties of SO 2 molecules on N-doped TiO 2 anatase nanoparticles using density functional theory (DFT) method in order to fully exploit the gas sensing capabilities of TiO 2 particles.For this purpose, we have mainly studied the adsorption of SO 2 molecule on the dangling oxygen atom and doped nitrogen atom sites of the TiO 2 nanoparticles. Because these sites are more active than other sites in adsorption processes. The complex systems consisting of the SO 2 molecule positioned toward the undoped and N-doped nanoparticles have been relaxed geometrically. The results presented are included structural parameters such as bond lengths and bond angles and energetics of the systems like adsorption energies. The electronic structure and the its variations resulted by the adsorption process, including the density of states (DOS), molecular orbitals and the charge transfer have been discussed. We found that the adsorption of SO 2 molecule on the N-doped TiO 2 nanoparticles is energetically more favorable than the adsorption on the undoped one. These results thus provide a theoretical Page 1 of 33 Can. J. Chem. Downloaded from www.nrcresearchpress.com by Mount Royal University on 08/27/15 For personal use only. This Just-IN manuscript is the accepted manuscript prior to copy editing and page composition. It may differ from the final official version of record.2 basis for the potential applications of TiO 2 nanoparticles in the removing and sensing of SO 2 and give an explanation for helping in the optimization of improved gas removers and sensor devices.

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Section: Introductionmentioning

confidence: 99%

“…Since TiO 2 has exclusive characteristics such as non-toxicity, high catalytic efficiency, wide band-gap and high thermal stability [4][5][6][7] , it has been received many scientific and industrial efforts over the last few years 8,9 . It has three important polymorphs in nature including anatase, rutile and brookite 10 .…”

Section: Introductionmentioning

confidence: 99%

The adsorption of SO₂ on TiO₂ anatase nanoparticles: a density functional theory study

2016

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“…Several studies have also investigated the binding of ammonia and other nitrogen-containing species on anatase [27][28][29][30][31] and monoclinic 32 polymorphs of TiO 2 . Very recently Xie et.…”

Section: Introductionmentioning

confidence: 99%

Analysis of Photocatalytic Nitrogen Fixation on Rutile TiO₂(110)

Comer

Medford

2018

ACS Sustainable Chem. Eng.

111

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Photocatalytic nitrogen fixation provides a promising route to produce reactive nitrogen compounds at benign conditions. Titania has been reported as an active photocatalyst for reduction of dinitrogen to ammonia; however there is little fundamental understanding of how this process occurs. In this work the rutile (110) model surface is hypothesized to be the active site, and a computational model based on the Bayesian error estimation functional (BEEF-vdW) and computational hydrogen electrode is applied in order to analyze the expected dinitrogen coverage at the surface as well as the overpotentials for electrochemical reduction and oxidation. This is the first application of computational techniques to photocatalytic nitrogen fixation, and the results indicate that the thermodynamic limiting potential for nitrogen reduction on rutile (110) is considerably higher than the conduction band edge of rutile TiO 2 , even at oxygen vacancies and iron substitutions. This work provides strong evidence against the most commonly reported experimental hypotheses, and indicates that rutile (110) is unlikely to be the relevant surface for nitrogen reduction. However, the limiting potential for nitrogen oxidation on rutile (110) is significantly lower, indicating 1 arXiv:1707.03031v3 [physics.chem-ph] 31 Jan 2018 that oxidative pathways may be relevant on rutile (110). These findings suggest that photocatalytic dinitrogen fixation may occur via a complex balance of oxidative and reductive processes.

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“…Theoretically, a hydroxyl surface coverage of up to 7 OH nm À2 can thus be reached. [18][19][20][21][22][23] A number of studies have investigated the surface hydroxyls of anatase by FT-IR. Multiple isolated O-H stretching peaks are seen in the 3800-3600 cm À1 region.…”

Section: Introductionmentioning

confidence: 99%

Morphology control of anatase TiO₂ for well-defined surface chemistry

Jeantelot

Ould‐Chikh

Sofack‐Kreutzer

et al. 2018

Phys. Chem. Chem. Phys.

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A specific allotrope of titanium dioxide (anatase) was synthesized both with a standard thermodynamic morphology ({101}-anatase) and with a highly anisotropic morphology ({001}-anatase) dominated by the {001} facet (81%). The surface chemistry of both samples after dehydroxylation was studied by 1H NMR and FT-IR. The influence of surface fluorides on the surface chemistry was also studied by 1H NMR, FT-IR and DFT. Full attribution of the IR spectra of anatase with dominant {001} facets could be provided based on experimental data and further confirmed by DFT. Our results showed that chemisorbed H2O molecules are still present on anatase after dehydroxylation at 350 °C, and that the type of surface hydroxyls present on the {001} facet is dependent on the presence of fluorides. They also provided general insight into the nature of the surface species on both fluorinated and fluorine-free anatase. The use of vanadium oxychloride (VOCl3) allowed the determination of the accessibility of the various OH groups spectroscopically observed.

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An ONIOM and DFT study of water and ammonia adsorption on anatase TiO₂ (001) cluster

Cited by 15 publications

References 40 publications

The adsorption of SO₂ on TiO₂ anatase nanoparticles: a density functional theory study

The adsorption of SO₂ on TiO₂ anatase nanoparticles: a density functional theory study

Analysis of Photocatalytic Nitrogen Fixation on Rutile TiO₂(110)

Morphology control of anatase TiO₂ for well-defined surface chemistry

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An ONIOM and DFT study of water and ammonia adsorption on anatase TiO2 (001) cluster

Cited by 15 publications

References 40 publications

The adsorption of SO2 on TiO2 anatase nanoparticles: a density functional theory study

The adsorption of SO2 on TiO2 anatase nanoparticles: a density functional theory study

Analysis of Photocatalytic Nitrogen Fixation on Rutile TiO2(110)

Morphology control of anatase TiO2 for well-defined surface chemistry

Contact Info

Product

Resources

About

An ONIOM and DFT study of water and ammonia adsorption on anatase TiO₂ (001) cluster

The adsorption of SO₂ on TiO₂ anatase nanoparticles: a density functional theory study

The adsorption of SO₂ on TiO₂ anatase nanoparticles: a density functional theory study

Analysis of Photocatalytic Nitrogen Fixation on Rutile TiO₂(110)

Morphology control of anatase TiO₂ for well-defined surface chemistry