Tailoring the structural properties and electronic structure of anatase, brookite and rutile phase TiO2 nanoparticles: DFTB calculations

Kurban, Hasan; Dalkılıç, Mehmet; Temiz, Selçuk; Kurban, Mustafa

doi:10.1016/j.commatsci.2020.109843

Cited by 30 publications

(12 citation statements)

References 51 publications

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“…Figure 4 a illustrates three different NPs generated at , , and . Structural data is taken Kurban et al 97 with a detailed description about the initial geometry of the NP model. The structural, electronic and optical properties of twenty-one NP models were obtained from the density functional tight-binding (DFTB) calculation 98 – 100 at different temperatures .…”

Section: Methodology and Experimental Resultsmentioning

confidence: 99%

Rapidly predicting Kohn–Sham total energy using data-centric AI

Kurban

Dalkılıç

2022

Sci Rep

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Predicting material properties by solving the Kohn-Sham (KS) equation, which is the basis of modern computational approaches to electronic structures, has provided significant improvements in materials sciences. Despite its contributions, both DFT and DFTB calculations are limited by the number of electrons and atoms that translate into increasingly longer run-times. In this work we introduce a novel, data-centric machine learning framework that is used to rapidly and accurately predicate the KS total energy of anatase $${\mathrm{TiO}}_2$$ TiO 2 nanoparticles (NPs) at different temperatures using only a small amount of theoretical data. The proposed framework that we call co-modeling eliminates the need for experimental data and is general enough to be used over any NPs to determine electronic structure and, consequently, more efficiently study physical and chemical properties. We include a web service to demonstrate the effectiveness of our approach.

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Section: Methodology and Experimental Resultsmentioning

confidence: 99%

Rapidly predicting Kohn–Sham total energy using data-centric AI

Kurban

Dalkılıç

2022

Sci Rep

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“…Later, to understand the interactions of COOH-functionalized SWCNTs with different dispersants, DFT calculations were applied. The application of the DFTB level of theory ensured the obtaining of reliable geometries for these huge systems at a reasonable computational cost [ 25 , 26 , 27 , 28 , 29 , 30 ], while single point energy calculations via the DFT method ensured the obtaining of reliable information on noncovalent interactions [ 31 , 32 , 33 ]. Particular attention was focused on understanding how the protonation of COOH groups influenced the binding energies between the SWCNTs and selected dispersants.…”

Section: Introductionmentioning

confidence: 99%

Comprehensive Study of the Chemistry behind the Stability of Carboxylic SWCNT Dispersions in the Development of a Transparent Electrode

et al. 2022

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Single-walled carbon nanotubes (SWCNTs) are well-known for their excellent electrical conductivity. One promising application for SWCNT-based thin films is as transparent electrodes for uncooled mid-IR detectors (MIR). In this paper, a combination of computational and experimental studies were performed to understand the chemistry behind the stability of carboxylic SWCNTs (SWCNTs-COOH) dispersions in different solvents. A computational study based on the density functional tight-binding (DFTB) method was applied to understand the interactions of COOH-functionalized carbon nanotubes with selected solvents. Attention was focused on understanding how the protonation of COOH groups influences the binding energies between SWCNTs and different solvents. Thin film electrodes were prepared by alternately depositing PEI and SWCNT-COOH on soda lime glass substrates. To prepare a stable SWCNT dispersion, different solvents were tested, such as deionized (DI) water, ethanol and acetone. The SWCNT-COOH dispersion stability was tested in different solvents. Samples were prepared to study the relationship between the number of depositions, transparency in the MIR range (2.5–5 µm) and conductivity, looking for the optimal thickness that would satisfy the application. The MIR transparency of the electrode was reduced by 20% for the thickest SWCNT layers, whereas sheet resistance values were reduced to 150–200 kΩ/sq.

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“…In the environment, titanium dioxide is distributed in the form of such polymorphic modifications as rutile, anatase and brookite [16]. Each modification of TiO2 is characterized by certain deviations in the lattice, granting them different properties [17]. The most common modification of rutile crystallizes in tetragonal crystal system with the space group P42/mnm, and the parameters of the unit cell are: a = 4,559 Å; c = 2,959 Å [18].…”

Section: Introductionmentioning

confidence: 99%

“…The polymorphic modification of anatase is known to have less thermodynamic stability, so high temperatures will cause the irreversible conversion of these phases of anatase into more stable phases of rutile [21]. Considering the photocatalytic properties of anatase, it is the leader among the modifications of titanium oxide [17]. Hence the growing trend for using anatase in photocatalysis among scientists [22].…”

Section: Introductionmentioning

confidence: 99%

Adsorption of azo dye Congo red on the Sn-doped TiO2 surface

Mironyuk

Myslin

Lapchuk

et al. 2021

Phys. Chem. Solid St.

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In this paper, the effect of SnO2 impurity on the surface charge and adsorption properties of TiO2 samples is investigated. The experimental value of the zero charge point for TiO2 with 3%, 6% and 12% of SnO2 equals 3.53, 3.97 and 3.2, respectively. The adsorption activity of the samples was studied on model solutions of the anionic dye – Congo red. The maximum adsorption capacity (qexp) equals 24.6 mg/g for 3Sn/TiO2, 25.0 mg/g for 6Sn/TiO2 and 39.1 mg/g for 12Sn/TiO2. Langmuir, Freundlich, and Dubinin-Radushkevich models were used to describe the adsorption mechanism of Congo red dye on the surface of Sn/TiO2 samples. Based on the results of the studies of Congo red adsorption by the surface of titanium dioxide doped with Sn, all samples agree best with the Langmuir model. The correlation coefficients for the Langmuir isotherms are in the range of 0.9927 - 0.9996, while the values of R2 for the Freundlich and Dubinin-Radushkevich isotherms are in the range of 0.721 - 0.8329 and 0.8283 - 0.9433, respectively. Experimental data obtained from adsorption isotherms show that the TiO2 sample containing 12% SnO2 is the most active. The best result of Congo red removal occurred at a concentration of Co = 5 mg/l (% of removed dye ≈ 83% for 12Sn/TiO2; 81% for 6Sn/TiO2 and 71% for 3Sn/TiO2). Therefore, the studied samples of TiO2 doped with SnO2 can be used as effective adsorbents of Congo red from aqueous solutions.

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Tailoring the structural properties and electronic structure of anatase, brookite and rutile phase TiO2 nanoparticles: DFTB calculations

Cited by 30 publications

References 51 publications

Rapidly predicting Kohn–Sham total energy using data-centric AI

Rapidly predicting Kohn–Sham total energy using data-centric AI

Comprehensive Study of the Chemistry behind the Stability of Carboxylic SWCNT Dispersions in the Development of a Transparent Electrode

Adsorption of azo dye Congo red on the Sn-doped TiO2 surface

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