Adsorption of organophosphate nerve agent VX on the (101) surface of anatase titanium dioxide

Bazargan, Gloria; Schweigert, Igor V.; Gunlycke, Daniel

doi:10.1016/j.susc.2021.121957

Cited by 8 publications

(4 citation statements)

References 55 publications

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“…OPEs were structurally similar to organophosphate pesticides and organophosphate nerve agents, such as the P–O bond [ 105 ]. Bazargan et al [ 106 ] quantified the adsorption of the organophosphorus agent X(VX) on clean and hydroxylated (101) surfaces of anatase-type TiO 2 with density functional theory (DFT) calculations. On the surface of pure anatase (101), VX phosphorylates the oxygen (O = P) site and induces the Ti⋯O = P formation.…”

Section: Degradation Mechanism and Productsmentioning

confidence: 99%

Organophosphate Esters (OPEs) Flame Retardants in Water: A Review of Photocatalysis, Adsorption, and Biological Degradation

et al. 2023

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As a substitute for banned brominated flame retardants (BFRs), the use of organophosphate esters (OPEs) increased year by year with the increase in industrial production and living demand. It was inevitable that OPEs would be discharged into wastewater in excess, which posed a great threat to the health of human beings and aquatic organisms. In the past few decades, people used various methods to remove refractory OPEs. This paper reviewed the photocatalysis method, the adsorption method with wide applicability, and the biological method mainly relying on enzymolysis and hydrolysis to degrade OPEs in water. All three of these methods had the advantages of high removal efficiency and environmental protection for various organic pollutants. The degradation efficiency of OPEs, degradation mechanisms, and conversion products of OPEs by three methods were discussed and summarized. Finally, the development prospects and challenges of OPEs’ degradation technology were discussed.

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Section: Degradation Mechanism and Productsmentioning

confidence: 99%

Organophosphate Esters (OPEs) Flame Retardants in Water: A Review of Photocatalysis, Adsorption, and Biological Degradation

et al. 2023

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“…In addition, the adsorption of the organophosphate nerve agent VX on the anatase (101) surface was revealed by Gunlycke. 294 The adsorption on the clean anatase (101) surface occurs through the VX phosphoryl oxygen (O P) site and Ti 5c , with E ads of À19.4 kcal/mol. Steric effects inhibit adsorption through the VX nitrogen and sulfur sites.…”

Section: Phosphonate and Derivativesmentioning

confidence: 99%

Understanding the prototype catalyst TiO₂ surface with the help of density functional theory calculation

Wang,

Abdullahi

et al. 2023

WIREs Comput Mol Sci

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Titanium dioxide (TiO2) is one of the most technologically promising oxides with a broad range of catalytic and photocatalytic activities. Theoretical modeling, especially density functional theory calculations, has been extensively carried out to understand the geometric structure, electronic structure, reactivity, and reaction mechanisms of TiO2 systems, as well as to develop new catalysts with improved performances. This review summarizes the recent theoretical progress on the well‐defined surfaces of TiO2 crystalline, and focuses on the structures, adsorptions, and reactions on the surface and at the interface. The theoretical methods and models, surface defects, surface doping, water splitting and H2 evolution, methanol conversion, CO2 reduction and CO oxidation, SOx and NOx degradation, CH4 conversion, organic pollutant degradation, CH bond activation and CC bond formation, dye sensitization, as well as the applications of TiO2 in some other fields, have been discussed in detail.This article is categorized under: Structure and Mechanism > Reaction Mechanisms and Catalysis Structure and Mechanism > Computational Matmandatory approximaterials Science Electronic Structure Theory > Density Functional Theory

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“…Whereas, there are relatively few studies on the adsorption separation of nonelement doped TiO 2 . In fact, ordered mesoporous titania shows specific selective adsorption performance and high adsorption capacity due to its large specific surface area, uniform pore structure, adjustable aperture, and relatively narrow pore size distribution. − Therefore, It is potential for mesoporous titania to be an ideal adsorption material since a variety of substances can assemble in its channel to separate biological macromolecules, organic small molecules, and heavy metal ions. − Belessi reported the color of reactive brilliant red 195 could be removed significantly in pH = 3 by TiO 2 nanoparticles. However, the preparation of mesoporous titanium oxide materials is a strict and complicated synthesis process.…”

Section: Introductionmentioning

confidence: 99%

“… 1 − 5 Therefore, It is potential for mesoporous titania to be an ideal adsorption material since a variety of substances can assemble in its channel to separate biological macromolecules, organic small molecules, and heavy metal ions. 6 − 10 Belessi 11 reported the color of reactive brilliant red 195 could be removed significantly in pH = 3 by TiO 2 nanoparticles. However, the preparation of mesoporous titanium oxide materials is a strict and complicated synthesis process.…”

Section: Introductionmentioning

confidence: 99%

Template-Free Synthesis of Phosphorus/Nitrogen-Doped Mesoporous Titania Materials with Excellent Adsorption for Lysozymes

Wang,

Zhang,

Liu

et al. 2023

ACS Omega

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Element-doped mesoporous titanium oxide has significant advantages in substance separation and adsorption due to its larger specific surface area and stronger hydrophobicity. However, its current synthesis methods have limitations such as complicated preparation process, high production cost, or not being environmentally friendly, and the synthesis of elementally doped titanium oxide materials by simple, low-cost, and green means is the research goal of this study. In this study, phosphorus-doped mesoporous titanium oxides (TiP) materials have been synthesized through a facile template-free method in an ethanol system, which were further modified by nitrogen doping with the use of urea as the nitrogen source. Both the synthesized TiP and P–N codoped sample (N-TiP) are amorphous with mesopores. It was revealed by FTIR and XPS spectra that the formation of Ti–O–P and −O–Ti–N bonds in the synthesized samples was due to the partial substitution of phosphorus for titanium in Ti–O–Ti bonds in mesoporous titanium oxide, while nitrogen replaced some oxygen in the −O–Ti–O bonds in the form of anions. The TiP sample was estimated by the BET method to have a relatively large surface area, up to 317 m 2 /g. The adsorption of TiP and N-TiP materials to lysozyme protein in a buffer solution at different pH values showed that the adsorption of TiP to lysozyme protein was larger, which was 32.68 μmol/g. It shows that TiP has potential as a multifunctional adsorbent.

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Adsorption of organophosphate nerve agent VX on the (101) surface of anatase titanium dioxide

Cited by 8 publications

References 55 publications

Organophosphate Esters (OPEs) Flame Retardants in Water: A Review of Photocatalysis, Adsorption, and Biological Degradation

Organophosphate Esters (OPEs) Flame Retardants in Water: A Review of Photocatalysis, Adsorption, and Biological Degradation

Understanding the prototype catalyst TiO₂ surface with the help of density functional theory calculation

Template-Free Synthesis of Phosphorus/Nitrogen-Doped Mesoporous Titania Materials with Excellent Adsorption for Lysozymes

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Adsorption of organophosphate nerve agent VX on the (101) surface of anatase titanium dioxide

Cited by 8 publications

References 55 publications

Organophosphate Esters (OPEs) Flame Retardants in Water: A Review of Photocatalysis, Adsorption, and Biological Degradation

Organophosphate Esters (OPEs) Flame Retardants in Water: A Review of Photocatalysis, Adsorption, and Biological Degradation

Understanding the prototype catalyst TiO2 surface with the help of density functional theory calculation

Template-Free Synthesis of Phosphorus/Nitrogen-Doped Mesoporous Titania Materials with Excellent Adsorption for Lysozymes

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Product

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Understanding the prototype catalyst TiO₂ surface with the help of density functional theory calculation