Adsorption of sarin on MgO nanotubes: Role of doped and defect sites

Sharma, Neha; Kakkar, Rita

doi:10.1016/j.jocs.2014.12.003

Cited by 27 publications

(10 citation statements)

References 80 publications

(77 reference statements)

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“…The number of electrons associated with the deficiency determines whether the F‐centre is neutral or charged. [ 47 ] The results were compared with experiments and other theoretical calculations, [ 48 ] and it can be concluded that the generation of oxygen vacancy is related to the generation of electronic states in the MgO band gap (E g ). [ 49 ] The previous calculations show that an F‐centre at the first layer (edge) is more stable than that at the second or the third layer.…”

Section: Resultsmentioning

confidence: 99%

Exploring anchoring performance of defective MgO nanotubes for lithium–sulphur batteries: A density functional theory (DFT) study

Zhu

Hao

et al. 2021

Can J Chem Eng

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In recent years, lithium–sulphur batteries have received great attention due to their high theoretical specific capacity. In the exploration of improving battery performance, developing suitable anchoring materials is one of the ways to suppress the shuttle effect which is one of the main problems of lithium–sulphur batteries. In this work, we investigated the anchoring ability of MgO nanotubes (MgONT) and defective MgO nanotubes (MgONTv) to lithium polysulphides (LiPSs) by density functional theory (DFT). The defect formation energy, the HOMO and LUMO of the defective MgONT, the energy difference (ΔE), and the adsorption energy were calculated. The optimized structures of LiPSs adsorbed on the MgONT and MgONTv were also obtained. The calculation results show that MgONTv1 has a strong adsorption effect on LiPSs, and its adsorption energy ranges from −1.78 to −4.51 eV. The adsorption of LiPSs narrows the bandgap of MgONTv. In other words, the conductivity of MgONTv is better than the pristine one. Our study demonstrates that MgONTv has more robust adsorption performance for LiPSs, which is an effective addictive material for the cathode of lithium–sulphur batteries. It can provide a theoretical basis for exploring the application of new one‐dimensional anchoring materials in the cathode of lithium–sulphur batteries.

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Section: Resultsmentioning

confidence: 99%

Exploring anchoring performance of defective MgO nanotubes for lithium–sulphur batteries: A density functional theory (DFT) study

Zhu

Hao

et al. 2021

Can J Chem Eng

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“…In the most common neutralization technologies use is made of mixtures that consist of nanoparticles of such metal oxides as MgO, CaO, ZnO, SrO, TiO 2 , Al 2 O 3 , CuO, Fe 2 O 3 with grain diameters ranging from a few nanometers to several dozen micrometers . The nanocrystalline MgO with grains of a 4 µm diameter and a specific surface exceeding 500 m 2 /g is characterized by a particularly large surface and activity [14][15][16][17][18]30,34]. Reducing the size of nanocrystallites causes a significant increase in the share of surface atoms, including those occupying edge and corner places, particularly as their network defects comprise the active sites of the oxide neutralizer [34].…”

Section: Neutralization Technologies Based On Nanocrystalline Metal Omentioning

confidence: 99%

Restrictions on the Use of Specimens Based on Magnesium and Titanium Nanocrystalline Oxides in Incidents Involving Uncontrolled Release of Hazardous Substances

2019

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Undertaking effective and prompt action during chemical events is an important measure in preventing the spread of contamination. Studies have shown that despite very high surface activity of nanocrystalline metal oxides, their use does not reduce the fire hazard for hydrocarbon spills and alcohols more effectively than commonly used sorbents during fire rescue operations. Other limitations of specimens containing nanocrystalline oxides have also been proven, such as the maximum absorption similar to commonly used specimens, as well as high costs of conducting the acid neutralization process without increasing the level of safety of operations. Results obtained allowed the determination of proposed principles of effective and economically appropriate application of nanocrystalline metal oxides in rescue units.

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“…[41] It has a unique ability to adsorb different gases, [42,43] including chemical warfare agents and their surrogates. [44] It is used in catalysis, [45] additives in refractory, [46] rededication of toxic and hazardous chemical waste, [47] paint production, [48] as a flame retardant, [49] polymer stabilizing chemical, [50] superconductor [51] and as an antibacterial material. [52] Even though the Magnesium oxide-based phosphate removal from the water had been reported earlier in literature, most of the studies were focused on magnesium oxide nanoparticles, [53,54] magnesium hydroxide-based nanoparticles, [55,56] or nanomaterials made out of mixed oxides including magnesium oxides.…”

Section: Introductionmentioning

confidence: 99%

Synthesis and Characterization of 2D Magnesium Oxide Nanoflakes: A Potential Nanomaterial for Effective Phosphate Removal from Wastewater

Indeewari

Dunuweera

et al. 2022

ChemistrySelect

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Phosphate containing untreated wastewater, discharged into water bodies, can cause eutrophication, leading to harmful effects on the ecosystem and human health. This study focuses on a simple, low-cost, and novel approach towards removing excess phosphate ions from aqueous solutions by adsorbing on onto two-dimensional (2-D) magnesium oxide nano-flakes (MONFs). The phosphate removal efficiency was tested with different concentrations of phosphate solutions (2-25 mg L À 1 ), pH levels (3-11), adsorbent dosages (0.025-0.250 g), and contact times (10-50 min). The maximum phosphate removal percentage of 100 % was obtained with 50.0 mL of 3 mg L À 1 phosphate solution using 0.125 g of the synthesized MONFs with a phosphate absorption capacity of 29.9 mg g À 1 . Moreover, the adsorption data fit with the Freundlich isotherm, with an R 2 value of 0.952. The adsorption kinetic data follow the pseudosecond-order model, with an R 2 value of 0.995, suggesting that the adsorption process is chemisorption.

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Adsorption of sarin on MgO nanotubes: Role of doped and defect sites

Cited by 27 publications

References 80 publications

Exploring anchoring performance of defective MgO nanotubes for lithium–sulphur batteries: A density functional theory (DFT) study

Exploring anchoring performance of defective MgO nanotubes for lithium–sulphur batteries: A density functional theory (DFT) study

Restrictions on the Use of Specimens Based on Magnesium and Titanium Nanocrystalline Oxides in Incidents Involving Uncontrolled Release of Hazardous Substances

Synthesis and Characterization of 2D Magnesium Oxide Nanoflakes: A Potential Nanomaterial for Effective Phosphate Removal from Wastewater

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