A critical review on correlating active sites, oxidative species and degradation routes with persulfate-based antibiotics oxidation

Water Research, Год журнала: 2023, Номер 235, С. 119926 - 119926

Опубликована: Март 27, 2023

Язык: Английский

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Generation and identification of 1O2 in catalysts/peroxymonosulfate systems for water purification

Water Research, Год журнала: 2023, Номер 245, С. 120614 - 120614

Опубликована: Сен. 11, 2023

Язык: Английский

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Selective degradation of organic micropollutants by activation of peroxymonosulfate by Se@NC: Role of Se doping and nonradical pathway mechanism

Journal of Hazardous Materials, Год журнала: 2023, Номер 452, С. 131202 - 131202

Опубликована: Март 15, 2023

Язык: Английский

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Mechanism analysis of surface structure-regulated Cu2O in photocatalytic antibacterial process

Journal of Hazardous Materials, Год журнала: 2023, Номер 461, С. 132479 - 132479

Опубликована: Сен. 4, 2023

Язык: Английский

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Density functional theory methods applied to homogeneous and heterogeneous catalysis: a short review and a practical user guide

Physical Chemistry Chemical Physics, Год журнала: 2024, Номер 26(10), С. 7950 - 7970

Опубликована: Янв. 1, 2024

The application of density functional theory (DFT) methods in catalysis has been growing fast the last few decades thanks to both availability more powerful high computing resources and development new efficient approximations approaches. DFT calculations allow for understanding crucial catalytic aspects that are difficult or even impossible access by experiments, thus contributing faster selective catalysts. Depending on system properties under investigation, different approaches should be used. Moreover, reliability obtained results deeply depends involved selected method model. This review addresses chemists, physicists materials scientists whose interest deals with DFT-based computational tools homogeneous heterogeneous catalysis. First, a brief introduction is presented. Then, main based atomic centered basis sets plane waves discussed, underlining differences, advantages limitations. Eventually, guidance towards selection model given, final focus evaluation energy barriers, which represents step all processes. Overall, rational practical guide beginners experienced users wide field

Язык: Английский

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Sulfur Vacancies in Pyrite Trigger the Path to Nonradical Singlet Oxygen and Spontaneous Sulfamethoxazole Degradation: Unveiling the Hidden Potential in Sediments

Environmental Science & Technology, Год журнала: 2024, Номер 58(15), С. 6753 - 6762

Опубликована: Март 25, 2024

Pharmaceutical residues in sediments are concerning as ubiquitous emerging contaminants. Pyrite is the most abundant sulfide minerals estuarine and coastal sediments, making it a major sink for pharmaceutical pollutants such sulfamethoxazole (SMX). However, research on adsorption redox behaviors of SMX pyrite surface limited. Here, we investigated impact nonphotochemical process fate coexisting SMX. Remarkably, sulfur vacancies (SVs) promoted generation nonradical species (hydrogen peroxide, H2O2 singlet oxygen, 1O2), thereby exhibiting prominent degradation performance under darkness. Nonradical 1O2 contributed approximately 73.1% total degradation. The SVs with high surrounding electron density showed an advanced affinity adsorbing O2 then initiated reactions sediment electron-storing geobattery pyrite, resulting extensive through two-electron oxygen reduction pathway. Surface Fe(III) (hydro)oxides facilitated decomposition to generation. Distinct products were observed all samples concentrations ranging from 1.96 2.94 μM, while ranged 4.63 × 10–15 8.93 M. This dark-redox pathway outperformed traditional photochemical routes pollutant degradation, broadening possibilities use sediments. Our study highlighted SV-triggered yet previously overlooked source species, which offered fresh insights into geochemical processes dynamics regions frequent oscillations sulfur-rich

Язык: Английский

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Boosting peroxymonosulfate activation over partial Zn-substituted Co3O4 for florfenicol degradation: Insights into catalytic performance, degradation mechanism and routes

Chemical Engineering Journal, Год журнала: 2024, Номер 491, С. 152197 - 152197

Опубликована: Май 12, 2024

Язык: Английский

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Flatland of Graphene's derivatives: Classification, synthesis, mechanisms, role of defects, applications, and prospectives

Coordination Chemistry Reviews, Год журнала: 2025, Номер 528, С. 216421 - 216421

Опубликована: Янв. 8, 2025

Язык: Английский

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Engineering Oxygen Vacancies on Anorthite for Efficient Surface Adsorption of Fluoride

Surfaces and Interfaces, Год журнала: 2025, Номер unknown, С. 105785 - 105785

Опубликована: Янв. 1, 2025

Язык: Английский

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Electron Beam Irradiation-Induced Defects Enhance Pt-TiO2 Photothermal Catalytic Degradation in PAEs: A Performance and Mechanism Study

Molecules, Год журнала: 2025, Номер 30(3), С. 697 - 697

Опубликована: Фев. 5, 2025

Phthalic acid esters (PAEs), ubiquitous semi-volatile organic compounds (SVOCs) in indoor environments, pose adverse effects on human health. However, their degradation mechanisms and pathways remain unclear. Herein, we developed an efficient photothermal catalyst by introducing defects (oxygen vacancies, OVs) TiO2 (P25) surfaces via electron beam irradiation technology with different doses (100, 300, 500, 700 kGy). The was employed as a support to prepare Pt-TiO2 catalysts for the of di (2-ethylhexyl) phthalate (DEMP) dimethyl (DMP), two representative PAEs. pre-treated 300 kGy dose supported Pt (Pt-Ti-P-300) presented optimal catalytic performance DEMP DMP degradation. Characterization results confirmed that OVs were successfully introduced catalysts. Meanwhile, induced expanded light absorption range improved generation separation photogenerated carriers, which significantly enhanced activity PAE Importantly, mechanism pathway further explored using situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) gas chromatography–mass spectrometry (GC-MS). These findings provide important insights into irradiation-mediated regulation removal PAEs environments.

Язык: Английский

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