Sulfate and hydroxyl radicals-initiated degradation reaction on phenolic contaminants in the aqueous phase: Mechanisms, kinetics and toxicity assessment

Mei, Qiong; Sun, Jianfei; Han, Danan; Wei, Bo; An, Zexiu; Wang, Xueyu; Xie, Ju; Zhan, Jinhua; He, Maoxia

doi:10.1016/j.cej.2019.05.095

Cited by 152 publications

(51 citation statements)

References 63 publications

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“…[ 11 ] Electrode materials play an important role in such system and a large number of literatures reported positive electrode materials with specific capacitance higher than 1000 F g −1 such as transition metal compounds, which were assembled into devices by combining carbon‐based negative electrode materials (active carbon, carbon nanotubes and graphene) with specific capacitance ≈100–200 F g −1 . [ 12 – 15 ] Based on the equation of charge matching: q = C × Δ V × m [ 16 ] [ C (F g −1 ), m (g), and Δ V (V) represent the specific capacitance, mass, and potential window of the electrode material, respectively]. To our best knowledge, according to the calculation there is a serious charge mismatch between high capacitance positive electrode and low capacitance negative electrode, unravelling why the positive electrodes present high specific capacitance, but the assembled device using use carbon‐based materials as the negative electrode usually delivers a low energy density.…”

Section: Introductionmentioning

confidence: 99%

Phosphorization Engineering on Metal–Organic Frameworks for Quasi‐Solid‐State Asymmetry Supercapacitors

Wei

Song

et al. 2020

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Porous carbon and metal oxides/sulfides prepared by using metal–organic frameworks (MOFs) as the precursors have been widely applied to the realm of supercapacitors. However, employing MOF‐derived metal phosphides as positive and negative electrode materials for supercapacitors has scarcely been reported thus far. Herein, two types of MOFs are used as the precursors to prepare CoP and FeP4 nanocubes through a two‐step controllable heat treatment process. Due to the advantages of composition and structure, the specific capacitances of FeP4 and CoP nanocubes reach 345 and 600 F g−1 at the current density of 1 A g−1, respectively. Moreover, a quasi‐solid‐state asymmetric supercapacitor is assembled based on charge matching principle by employing CoP and FeP4 nanocubes as the positive and negative electrodes, respectively, which exhibits a high energy density of 46.38 Wh kg−1 at the power density of 695 W kg−1. Furthermore, a solar‐charging power system is assembled by combining the quasi‐solid‐state asymmetric supercapacitor and monocrystalline silicon plates, substantiating that the device can power the toy electric fan. This work paves a practical way toward the rational design of quasi‐solid‐state asymmetry supercapacitors systems affording favorable energy density and long lifespan.

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Section: Introductionmentioning

confidence: 99%

Phosphorization Engineering on Metal–Organic Frameworks for Quasi‐Solid‐State Asymmetry Supercapacitors

Wei

Song

et al. 2020

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“…It is important to know the position of a radical attack on an organic molecule and how it will react. 14 However, it is difficult to find out which atom in the molecule the radical will attack with experimental methods. 15 Quantum chemical calculations are suitable for deciding a reaction path and determining the transition states and products of the reaction by providing the correct potential energy surface.…”

Section: Accepted Manuscriptmentioning

confidence: 99%

Photodegradation kinetics of organophosphorous with hydroxyl radicals: Experimental and theoretical study

Aydogdu

Hatipoğlu

Eren

et al. 2021

JSCS

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The presence of organophosphorus compounds (OPs) in the environmental counterparts has been an important problem because of their toxicity. In this study, the photocatalytic degradation reactions of the three OPs with hydroxyl radical were investigated by both experimental and quantum chemical methods. Photocatalytic degradation kinetics of organophosphorus compounds were investigated under UV-A irradiation using TiO2 as the photocatalyst. The effects of the initial concentrations on the degradation rate have been examined. There was an observable loss of OPs in the presence of TiO2 photocatalyst under UV-A at 0.2 g TiO2 per 100 mL. The quantum chemical calculations have been carried out by the Density Functional Theory (DFT) at B3LYP/6-31g(d) level. Reaction pathways were modeled to find the most probable mechanism for OPs with the OH radical and to determine the primary intermediates. The rate constants of the eight reaction paths were calculated by the Transition State Theory. CPCM (Conductor-like Polarizable Continuum Model) was used as the solvation model with the intention of understanding the water effect. Theoretical results were in agreement with experimental ones.

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“…•− reacting with some pollutants [20][21][22][23]. (Li, et al 2020, [12]); c (Gao, et al, 2020); d (Wang, et al, 2019); e (Li, et al, 2020, [19]).…”

Section: Introductionmentioning

confidence: 99%

Theoretical Calculation on the Reaction Mechanisms, Kinetics and Toxicity of Acetaminophen Degradation Initiated by Hydroxyl and Sulfate Radicals in the Aqueous Phase

Yao

Sun

et al. 2021

Toxics

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The •OH and SO4•− play a vital role on degrading pharmaceutical contaminants in water. In this paper, theoretical calculations have been used to discuss the degradation mechanisms, kinetics and ecotoxicity of acetaminophen (AAP) initiated by •OH and SO4•−. Two significant reaction mechanisms of radical adduct formation (RAF) and formal hydrogen atom transfer (FHAT) were investigated deeply. The results showed that the RAF takes precedence over FHAT in both •OH and SO4•− with AAP reactions. The whole and branched rate constants were calculated in a suitable temperature range of 198–338 K and 1 atm by using the KiSThelP program. At 298 K and 1 atm, the total rate constants of •OH and SO4•− with AAP were 3.23 × 109 M−1 s−1 and 4.60 × 1010 M−1 s−1, respectively, considering the diffusion-limited effect. The chronic toxicity showed that the main degradation intermediates were harmless to three aquatic organism, namely, fish, daphnia, and green algae. From point of view of the acute toxicity, some degradation intermediates were still at harmful or toxic level. These results provide theoretical guidance on the practical degradation of AAP in the water.

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Sulfate and hydroxyl radicals-initiated degradation reaction on phenolic contaminants in the aqueous phase: Mechanisms, kinetics and toxicity assessment

Cited by 152 publications

References 63 publications

Phosphorization Engineering on Metal–Organic Frameworks for Quasi‐Solid‐State Asymmetry Supercapacitors

Phosphorization Engineering on Metal–Organic Frameworks for Quasi‐Solid‐State Asymmetry Supercapacitors

Photodegradation kinetics of organophosphorous with hydroxyl radicals: Experimental and theoretical study

Theoretical Calculation on the Reaction Mechanisms, Kinetics and Toxicity of Acetaminophen Degradation Initiated by Hydroxyl and Sulfate Radicals in the Aqueous Phase

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