Plain DFT and hybrid HF‐DFT LCAO calculations of SnO<sub>2</sub> (110) and (100) bare and hydroxylated surfaces

Ėvarestov, R. A.; Bandura, Andrei V.; Proskurov, E. V.

doi:10.1002/pssb.200541412

Cited by 30 publications

(46 citation statements)

References 42 publications

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“…For associative adsorption, the bonds of the water molecule were preserved and the H 2 O molecule was placed perpendicular to the surface with the oxygen atom (O H2O ) bound to a fivefold coordinated metal atom site. 44,50 In contrast, for dissociative adsorption, one H atom was separated from the H 2 O molecule (Fig. 1 Figure 3b.…”

Section: Resultsmentioning

confidence: 96%

“…[38][39][40] Furthermore, it has been proven to be an appropriate method for the calculation of metal oxide surfaces. [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: Introductionmentioning

confidence: 99%

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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: Resultsmentioning

confidence: 96%

Section: Introductionmentioning

confidence: 99%

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

et al. 2011

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“…Parallel simulations can be performed on wellunderstood systems such as single faces of TiO 2 [59,[61][62][63][64][65][66][67] and benchmarked against high-quality EXAFS, CTR, and XSW data. Once the modeling techniques have proven accurate for these types of systems, one can more confidently perform simulations on substrates that are more difficult to analyze experimentally.…”

Section: Nmrmentioning

confidence: 99%

“…Classical MD simulations (see also Vlcek et al [71]) based on the SPC/E water force field and modified to provide TiO 2 -H 2 O and SnO 2 -H 2 O interactions [72,110] provided both structural and energy transfer spectra consistent with the QENS data. Both the structural and dynamical behaviors of water was different on the rutile and cassiterite surfaces [68]; however, the attribution of this behavior to the bulk dielectric constant of the mineral is a matter of current research [61,63,67,111,112].…”

Section: Water Dynamics On Tio 2 and Snomentioning

confidence: 99%

Computational Spectroscopy in Environmental Chemistry

Kubicki

Mueller

2010

Computational Spectroscopy

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“…Para a superfície hidratada esse valor diminuiu para 2,9 ± 0,3 J/m 2 . Ambos os resultados são maiores que aqueles descritos na literatura para a energia de superfície do SnO 2 [27][28][29]. No entanto, os valores da literatura são apresentados utilizando simulação computacional, onde considerações são feitas com respeito à superfície e suas ligações para reduzir os cálculos para um tempo computacional aceitável.…”

Section: Energia De Superfície Do Sno 2 Purounclassified

Determinação das energias de superfície do SnO2 puro e dopado

Castro

Hidalgo²,

Gouvêa³

et al. 2009

Cerâmica

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INTRODUÇÃOO desenvolvimento de novos nanomateriais é fortemente dependente do controle da estabilização destas nanoestruturas. Quando considerando sínteses bottomtop, podem ser definidos dois métodos básicos de controle das nanoestruturas para gerar estabilização e indução de formatos e tamanhos desejados: o método termodinâmico e o cinético [1]. Particularmente centrando na síntese via líquida de nanopartículas, a aproximação termodinâmica considera que na nucleação existe um raio crítico mínimo relacionado com um balanço entre a energia de volume e a energia de superfície. Como fortemente dependente da energia de superfície, a modulação desta energia é indicada como uma forma natural de controle do tamanho mínimo das nanopartículas [1,2]. No entanto, após a nucleação, o fenômeno de crescimento ocorre espontaneamente, desde que existe uma barreira de energia para nuclear uma nova nanopartícula que, em geral, é maior que aquela para crescer a nanopartícula já nucleada. Para controlar este crescimento, adotam-se soluções usualmente cinéticas. No entanto, observando os modelos de crescimento de nanopartícula por síntese em fase líquida, verifica-se que a energia de superfície tem influência direta também no crescimento do tamanho da partícula em conjunto com o coeficiente de difusão. Isto é, para um processo controlado por difusão, o tamanho médio Mg, Fe, Cr, and Ni.

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Plain DFT and hybrid HF‐DFT LCAO calculations of SnO₂ (110) and (100) bare and hydroxylated surfaces

Cited by 30 publications

References 42 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

Computational Spectroscopy in Environmental Chemistry

Determinação das energias de superfície do SnO2 puro e dopado

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Plain DFT and hybrid HF‐DFT LCAO calculations of SnO2 (110) and (100) bare and hydroxylated surfaces

Cited by 30 publications

References 42 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

Computational Spectroscopy in Environmental Chemistry

Determinação das energias de superfície do SnO2 puro e dopado

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Resources

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Plain DFT and hybrid HF‐DFT LCAO calculations of SnO₂ (110) and (100) bare and hydroxylated surfaces

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