Degradation of chemical warfare agents by nickel doped titanium dioxide powders: Enhanced surface activity

Zhu, Xiaoming; Zhen, Yong-Chao; Chen, Likun; Wu, Jina; Li, Sheng-Song; Yi, Xiaosu; Su, Mingjun; Cui, Yan

doi:10.1016/j.arabjc.2021.103678

Cited by 4 publications

(2 citation statements)

References 50 publications

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“…The outcomes display that the experimental curves are in ideal agreement with the curves calculated through the DFT method, indicating that Ni2+ doping does now no longer affect the crystal structure. The calculations performed with the Materials Studio program package in the CASTEP module show that metals used for doping, such as Co, Ni, Sb, Zn, Ag, and Mn, decreased the band gap of TiO 2 and shifted the position of DOS downward [149,[152][153][154][155]. These effects facilitated the migration of charge carriers and increased the photoactivity.…”

Section: Quantum Computational Verification Of Experimental Doping Of...mentioning

confidence: 99%

Experimental Studies on TiO2 NT with Metal Dopants through Co-Precipitation, Sol–Gel, Hydrothermal Scheme and Corresponding Computational Molecular Evaluations

2023

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In the last decade, TiO2 nanotubes have attracted the attention of the scientific community and industry due to their exceptional photocatalytic properties, opening a wide range of additional applications in the fields of renewable energy, sensors, supercapacitors, and the pharmaceutical industry. However, their use is limited because their band gap is tied to the visible light spectrum. Therefore, it is essential to dope them with metals to extend their physicochemical advantages. In this review, we provide a brief overview of the preparation of metal-doped TiO2 nanotubes. We address hydrothermal and alteration methods that have been used to study the effects of different metal dopants on the structural, morphological, and optoelectrical properties of anatase and rutile nanotubes. The progress of DFT studies on the metal doping of TiO2 nanoparticles is discussed. In addition, the traditional models and their confirmation of the results of the experiment with TiO2 nanotubes are reviewed, as well as the use of TNT in various applications and the future prospects for its development in other fields. We focus on the comprehensive analysis and practical significance of the development of TiO2 hybrid materials and the need for a better understanding of the structural–chemical properties of anatase TiO2 nanotubes with metal doping for ion storage devices such as batteries.

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Section: Quantum Computational Verification Of Experimental Doping Of...mentioning

confidence: 99%

Experimental Studies on TiO2 NT with Metal Dopants through Co-Precipitation, Sol–Gel, Hydrothermal Scheme and Corresponding Computational Molecular Evaluations

2023

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“…During the last few years, the extraordinary physicochemical properties of titanium dioxide (TiO 2 ) nanoparticles have aroused the interest of leading researchers in the scientific community and have enabled a breakthrough in major technological applications [1]. TiO 2 nanoparticles have been the subject of extensive research due to their remarkable optical properties, which have led to their application in various fields of technology, including photocatalysis [2][3][4], sensors [5,6], Li + and H 2 storage [7,8], rechargeable batteries [9], biomedical applications [10], photovoltaic power generation [2] and in numerous industrial products, such as paints, sunscreens, cosmetics, food (as a colourant) [11], toothpaste and even pharmaceuticals [12]. In the face of this diversity of application, major concerns have arisen about the serious thermal challenges in the fabrication and utilization of TiO 2 nanotubes (TNTs), resulting from localized electrical, optical, and mechanical overheating.…”

Section: Introductionmentioning

confidence: 99%

Structural and Electromagnetic Signatures of Anatase and Rutile NTs and Sheets in Three Different Water Models under Different Temperature Conditions

Ruiz,

Thirumuruganandham,

Lago

2023

IJMS

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Experimental studies of TiO2 nanotubes have been conducted for nearly three decades and have revealed the remarkable advantages of this material. Research based on computer simulations is much rarer, with research using density functional theory (DFT) being the most significant in this field. It should be noted, however, that this approach has significant limitations when studying the macroscopic properties of nanostructures such as nanosheets and nanotubes. An alternative with great potential has emerged: classical molecular dynamics simulations (MD). MD Simulations offer the possibility to study macroscopic properties such as the density of phonon states (PDOS), power spectra, infrared spectrum, water absorption and others. From this point of view, the present study focuses on the distinction between the phases of anatase and rutile TiO2. The LAMMPS package is used to study both the structural properties by applying the radial distribution function (RDF) and the electromagnetic properties of these phases. Our efforts are focused on exploring the effect of temperature on the vibrational properties of TiO2 anatase nanotubes and an in-depth analysis of how the phononic softening phenomenon affects TiO2 nanostructures to improve the fundamental understanding in different dimensions and morphological configurations. A careful evaluation of the stability of TiO2 nanolamines and nanotubes at different temperatures is performed, as well as the adsorption of water on the nanosurface of TiO2, using three different water models.

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Adsorption behavior of chemical warfare agent simulants on doped and hydroxylated MgO nanotubes: A DFT study

Sharma

Kakkar

2023

Computational and Theoretical Chemistry

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Degradation of chemical warfare agents by nickel doped titanium dioxide powders: Enhanced surface activity

Cited by 4 publications

References 50 publications

Experimental Studies on TiO2 NT with Metal Dopants through Co-Precipitation, Sol–Gel, Hydrothermal Scheme and Corresponding Computational Molecular Evaluations

Experimental Studies on TiO2 NT with Metal Dopants through Co-Precipitation, Sol–Gel, Hydrothermal Scheme and Corresponding Computational Molecular Evaluations

Structural and Electromagnetic Signatures of Anatase and Rutile NTs and Sheets in Three Different Water Models under Different Temperature Conditions

Adsorption behavior of chemical warfare agent simulants on doped and hydroxylated MgO nanotubes: A DFT study

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