A periodic DFT study of water and ammonia adsorption on anatase TiO2 (001) slab

Erdogan, Rezan; Özbek, M. Oluş; Önal, Işık

doi:10.1016/j.susc.2010.03.016

Cited by 71 publications

(51 citation statements)

References 33 publications

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“…This kind of adduct is reported to be stable in many cases even at room temperature. A similar Lewis base behavior has been observed for ammonia on anatase [9,[45][46][47][48][49]. As well, Hémeryck et al [50] reported a thermochemical ab initio study of diaminoethane adsorption on the hydrated (101) surface of anatase.…”

Section: Electronic Supplementary Materialssupporting

confidence: 64%

First-principles study of trimethylamine adsorption on anatase TiO2 nanorod surfaces

et al. 2015

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Titanium dioxide (TiO2) nanorods are widely employed in many energy-related applications thanks to their peculiar electronic and physicochemical properties. Here we report a periodic DFT and DFT-D study of the three most exposed surfaces of stoichiometric anatase TiO2 nanorods, i.e., (100), (001) and (101). On these surfaces, we investigated the adsorption of a tertiary amine (trimethylamine, TMA): Energetic, structural and electronic features have been characterized, paying particular attention on the effects of dispersion forces on the adsorption process. We found evidence of the formation of a coordinative bond between the molecules and the titanium site of adsorption. As expected, the inclusion of dispersion correction strongly enhances the adsorption process. Moreover, in some cases TMA adsorption introduces new electronic states at the edge of the valence band. Overall, our results provide new insights on the interactions between TiO2 nanorods and nitrogen compounds, which have many scientific and technological implications

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Section: Electronic Supplementary Materialssupporting

confidence: 64%

First-principles study of trimethylamine adsorption on anatase TiO2 nanorod surfaces

et al. 2015

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“…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%

“…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%

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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“…A very important parameter to determine the amount of the adhesion of a chemical species onto the surface of particles in gas sensors is the correct description of adsorption in which an adsorbate is adhered to the surface of the adsorbent by means of physical, chemical, or electrostatic forces (Saleh and Gupta 2014). Exploiting nanostructured materials as adsorbent in the adsorption process in gas sensors demonstrates a serious challenge for theoretical and experimental studies in the case of bonding of simple molecules to the nanostructure surfaces (Eid and Ammr 2011;Beheshtian et al 2012d;Erdogan et al 2010). We have defined the adsorption energy (E ads ) of CO and NO as follows:…”

Section: Methodsmentioning

confidence: 99%

Heterogeneous C16Zn8O8 nanocluster as a selective CO/NO nanosensor: computational investigation

Gorgani

Nouraliei

Gorgani

2016

Int. J. Environ. Sci. Technol.

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Density functional theory (DFT) calculations were employed to investigate the effects of adsorption of toxic carbon monoxide (CO) and nitrogen monoxide (NO) molecules on heterogeneous C 16 Zn 8 O 8 nanocage. A detailed analysis of the energetic, geometry, and electronic structure of various CO and NO adsorptions on the cluster surface was performed. It has been shown that CO molecule was adsorbed on the surface of the cluster resulting in more stable complex system, while NO molecule adsorption led to less stable system. These processes also changed the electronic properties of the cluster by reducing the HOMO/LUMO energy gap after adsorption process. Since this phenomenon led to an increment in the electrical conductivity of the cluster at a definite temperature, the C 16 Zn 8 O 8 was transformed to a stronger semiconductor substance upon the CO and NO adsorption. We believe that this research may be helpful in the several fields study such as sensor and catalyst investigation.

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A periodic DFT study of water and ammonia adsorption on anatase TiO2 (001) slab

Cited by 71 publications

References 33 publications

First-principles study of trimethylamine adsorption on anatase TiO2 nanorod surfaces

First-principles study of trimethylamine adsorption on anatase TiO2 nanorod surfaces

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

Heterogeneous C16Zn8O8 nanocluster as a selective CO/NO nanosensor: computational investigation

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A periodic DFT study of water and ammonia adsorption on anatase TiO2 (001) slab

Cited by 71 publications

References 33 publications

First-principles study of trimethylamine adsorption on anatase TiO2 nanorod surfaces

First-principles study of trimethylamine adsorption on anatase TiO2 nanorod surfaces

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

Heterogeneous C16Zn8O8 nanocluster as a selective CO/NO nanosensor: computational investigation

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