Опубликована: Янв. 1, 2023
Язык: Английский
Heliyon, Год журнала: 2024, Номер 10(17), С. e36949 - e36949
Опубликована: Авг. 28, 2024
Язык: Английский
Процитировано
6
ACS Earth and Space Chemistry, Год журнала: 2025, Номер unknown
Опубликована: Март 13, 2025
Carbonyl compounds are ubiquitous in the multiphase system of atmosphere and have a significant influence on environment. In order to explore effects different environments degradation process pollutants, reaction mechanisms methylglyoxal (MGL) OH radicals gas phase aqueous with/without H2O were investigated by theoretical calculation. At 298.15 K, total rate constants (in units cm3 molecule–1 s–1) MGL + 6.18 × 10–11 1.73 phase, respectively. Our analysis shows that initial pathways title included two kinds: OH-addition H-abstraction. The addition most favorable, but contribution aldehyde hydrogen abstraction cannot be ignored due proportion H-abstraction could account for 42.85% at K which is just slightly less than 57.15% pathways. addition, inhibited reaction. We also evaluated acute chronic toxicity its products aquatic organisms three trophic levels using Ecological Structure–Activity Relationships (ECOSAR) program. This research helpful reveal mechanism assess risk environments.
Язык: Английский
Процитировано
0
Research Square (Research Square), Год журнала: 2024, Номер unknown
Опубликована: Фев. 13, 2024
Abstract Novel sulfur zinc nanoparticles functionalized with thioglycolic acid were synthetized via hydrothermal route and tested in a solar radiation-based dye photodegradation process. These characterized, the findings revealed that was strong capping ligand for generation of specific surface area 36.82 m 2 /g 7.15 nm average nanocrystal size. The cubic wurtzite phases these confirmed X-ray diffraction. quantum confinement effect caused larger energy band gap blue shift absorbance contrast to bulk zinc. improved adsorption effectiveness proved remove methylene from aqueous solutions. They can 30.92 mg/g molecule. To understand synergy between photocatalysis, used analyze prior experimental measurement isotherms kinetics. rationalization on performed calculated statistical physics parameters including estimation – energy. Dye molecules exhibited physical interactions energies 25.92–23.31 kJ/mol. sunlight-based photocatalytic activity demonstrated 91.1% degradation efficiency 180 min. Overall, remained almost unchanged after five consecutive cycles 88 ± 3%. results indicate sustainable be applied cleaning industrial urban fluids polluted by hazardous organic compounds like molecules.
Язык: Английский
Процитировано
3
Journal of Environmental Management, Год журнала: 2025, Номер 376, С. 124434 - 124434
Опубликована: Фев. 5, 2025
Язык: Английский
Процитировано
0
Catalysts, Год журнала: 2025, Номер 15(5), С. 420 - 420
Опубликована: Апрель 24, 2025
Antibiotic pollution, particularly via tetracycline (TC), poses significant environmental risks due to its recalcitrance and potential induce antibiotic resistance. This study employed density functional theory (DFT) transition state (TST) investigate TC degradation by hydroxyl radicals (·OH), focusing on hydrogen atom transfer (HAT) radical adduct formation (RAF) pathways. Geometry optimizations vibrational analysis validated stationary points, while intrinsic reaction coordinate (IRC) calculations confirmed states. Key findings reveal that RAF pathways exhibit lower activation barriers (1.23–30.33 kJ/mol) greater exothermicity (−164.42 compared HAT (3.51–42.04 kJ/mol, −109.58 kJ/mol), making them kinetically thermodynamically dominant. Frontier molecular orbital (FMO) links TC’s HOMO (π-orbital character aromatic rings) LUMO (electrophilic sites). Rate constants calculated at 298 K (TST with Wigner correction) confirm RAF’s kinetic superiority (up 7.0 × 1011 s−1), surpassing HAT’s fastest pathway (6.2 s−1). These insights advance the understanding of mechanisms help design efficient photocatalytic oxidation processes for removal.
Язык: Английский
Процитировано
0
Chemosphere, Год журнала: 2023, Номер 350, С. 141085 - 141085
Опубликована: Дек. 30, 2023
Язык: Английский
Процитировано
7
Journal of Molecular Liquids, Год журнала: 2023, Номер 393, С. 123557 - 123557
Опубликована: Ноя. 10, 2023
Язык: Английский
Процитировано
6
Environmental Science Nano, Год журнала: 2023, Номер 11(3), С. 1097 - 1113
Опубликована: Дек. 20, 2023
Aluminum nitride nanocones (AlNNCs) efficiently adsorb and degrade SF 6 decomposition byproducts, where the sidewall of AlNNC plays a significant role, SO 2 F exhibits highest selectivity.
Язык: Английский
Процитировано
6
Toxics, Год журнала: 2024, Номер 12(2), С. 127 - 127
Опубликована: Фев. 3, 2024
Florfenicol (FLO) is a widely used antibacterial drug, which often detected in the environment. In this paper, photolysis mechanism of FLO water was investigated using density functional theory (DFT) and time-dependent (TDDFT). The focus study to elucidate direct environment indirect free radicals (·OH, ·NO3, ·SO4−) as active species. effect metal ions Ca2+/Mg2+/Zn2+ on also investigated. results show that involves C–C/C–N/C–S bond cleavage, C5–S7 cleavage most likely occur, C17–C18 reaction not easy occur during photodegradation FLO. more than photolysis. main OH-addition, NO3-addition, SO4-addition benzene ring. order difficulty with ·OH C2 > C3 C4 C5 C6 C1, Ca2+ can promote ·OH, Mg2+/Zn2+ has dual ·OH. other words, Mg2+ Zn2+ inhibit or These studies provide important information for theoretical research environmental behavior degradation drug molecules.
Язык: Английский
Процитировано
2
Scientific Reports, Год журнала: 2024, Номер 14(1)
Опубликована: Ноя. 9, 2024
Gas-insulated switchgear (GIS) employs sulfur hexafluoride (SF
Язык: Английский
Процитировано
2