Theoretical study on degradation mechanism of ornidazole on anatase TiO<sub>2</sub>(101) and (001) surfaces

Wang, Danyang; Qin, Haichuan; Qin, Qiaoqiao; Li, Xiangyang; Li, Laicai

doi:10.1039/c9nj05659a

Cited by 6 publications

(4 citation statements)

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“…From the perspective of bond length changes, we found that the C(2)‐N(3) and C(2)‐N(1) bond lengths on the imidazole ring increased the most after adsorption, indicating that these two bonds are activated during the adsorption process, which is consistent with the existing experimental reports that the degradation of imidazole drugs is mainly the C‐N bond cleavage on the imidazole ring. [ 33 ] At the same time, a large number of studies have shown that the degradation of heterocyclic nitrogen compounds is mainly based on the hydroxylation process of the carbon atom adjacent to the nitrogen atom, [ 48, 49 ] so we designed two possible degradation reaction paths. It can be seen from Figure 4 that the reaction is divided into three steps: nucleophilic reaction, proton transfer, and bond breaking: Firstly, the ·OH radical attacks the co‐adsorption formed by the nucleophilic reaction of C(2) atom as the starting reaction.…”

Section: Resultsmentioning

confidence: 99%

“…[ 32 ] This is due to the fact that ornidazole is activated and oxidized after adsorption on the surface of TiO 2 , and the C‐N bond becomes longer, it is more prone to ring‐opening degradation. [ 33 ]…”

Section: Introductionmentioning

confidence: 99%

“…At present, there are many reports on the degradation characteristics of nitro‐imidazole by TiO 2 photocatalysis both experimentally and theoretically. And our group have also studied the reaction characteristics of ornidazole, [ 33 ] tinidazole [ 34 ] and metronidazole [ 35 ] by TiO 2 photocatalytic degradation. However, there are few reports on the degradation mechanisms of RNZ.…”

Section: Introductionmentioning

confidence: 99%

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Density functional theory calculations on the adsorption and degradation characteristics of ronidazole on the TiO₂ surface

Chen

Zhang

et al. 2021

Int J of Quantum Chemistry

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In this paper, density functional theory (DFT) is used to study the adsorption characteristics and degradation mechanisms of ronidazole (RNZ) on different surfaces of TiO 2 . The stable adsorption configurations of RNZ on different surfaces of TiO 2 are obtained. The structural changes of the stable adsorption structures are carefully analyzed. It is found that the adsorption of RNZ on surfaces of TiO 2 is chemical adsorption, and there is hydrogen bond interaction between RNZ and different surfaces of TiO 2 during the adsorption process. This study reveals that all the adsorption processes of RNZ on different surfaces of TiO 2 activate the C-N bond of the imidazole ring, which is beneficial to the photocatalytic reaction. We also studied the degradation reaction mechanisms of RNZ on different surfaces of hydroxylated TiO 2 , and studied two different degradation reaction channels of RNZ on different surfaces of TiO 2 . From the results of the energy barrier study of the degradation reaction, RNZ proceeds along the reaction path (RR1 ! RTS1 ! RM1 ! RTS2 ! RP1), and the main ring-opening product of the degradation is the formation of the C-N bond breaking of the imidazole ring of the RNZ, which is consistent with the results reported in previous experiment.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Density functional theory calculations on the adsorption and degradation characteristics of ronidazole on the TiO₂ surface

Chen

Zhang

et al. 2021

Int J of Quantum Chemistry

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“…Metronidazole 287 and secnidazole 286 were also found to have higher activity on the (101) surface, while ornidazole 288 is predicted to be more reactive on the (001) surface. In addition, the effect of the aqueous solution can also differ, as ornidazole 288 and metronidazole are found to be less reactive in the aqueous environment. 287…”

Section: Azole 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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Enhanced Ornidazole Degradation via Peroxymonosulfate Activation Using Nano CoFe₂O₄‐Decorated Halloysite Nanotubes: A High‐Efficiency and Stable Catalyst Approach

Zhang,

Dong,

Yang

et al. 2024

Advanced Sustainable Systems

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This study proposes a novel, cost‐effective nano CoFe2O4‐decorated halloysite nanotubes (CoFe2O4/HNT) catalyst, which effectively degrades the antibiotic ornidazole (ONZ) through peroxymonosulfate (PMS) activation. By using a simple and economical preparation method, ultra‐low amounts of CoFe2O4 are uniformly loaded onto HNTs, significantly improving the activity and stability of the catalyst. The experimental results show that the CoFe2O4/HNT+PMS system can almost completely degrade ONZ within 1 h, with good pH adaptability and resistance to anion interference. The simple synthesis process and low cost of CoFe2O4/HNT make it highly practical for large‐scale applications. Mechanism studies have shown that the synergistic effect between Co and Fe greatly improves the activation efficiency of PMS, generating reactive oxygen species (such as 1O2) that play a key role in ONZ degradation. This work not only elucidates the activation mechanism, but also provides insightful information for advanced oxidation processes (AOP). The results indicate the practicality and importance of CoFe2O4/HNT catalyst in treating harmful pollutants in water, supporting effective and sustainable water purification technologies. In addition, the study emphasizes the elasticity and adaptability of this innovative catalyst system in managing various pollutants, indicating its broad potential for environmental applications.

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Theoretical study on degradation mechanism of ornidazole on anatase TiO₂(101) and (001) surfaces

Abstract: The degradation mechanism of one new emerging pollutant ornidazole (ONZ) on TiO2 surface is explored using DFT calculations.

Cited by 6 publications

References 39 publications

Density functional theory calculations on the adsorption and degradation characteristics of ronidazole on the TiO₂ surface

Density functional theory calculations on the adsorption and degradation characteristics of ronidazole on the TiO₂ surface

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

Enhanced Ornidazole Degradation via Peroxymonosulfate Activation Using Nano CoFe₂O₄‐Decorated Halloysite Nanotubes: A High‐Efficiency and Stable Catalyst Approach

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Theoretical study on degradation mechanism of ornidazole on anatase TiO2(101) and (001) surfaces

Abstract: The degradation mechanism of one new emerging pollutant ornidazole (ONZ) on TiO2 surface is explored using DFT calculations.

Cited by 6 publications

References 39 publications

Density functional theory calculations on the adsorption and degradation characteristics of ronidazole on the TiO2 surface

Density functional theory calculations on the adsorption and degradation characteristics of ronidazole on the TiO2 surface

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

Enhanced Ornidazole Degradation via Peroxymonosulfate Activation Using Nano CoFe2O4‐Decorated Halloysite Nanotubes: A High‐Efficiency and Stable Catalyst Approach

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Theoretical study on degradation mechanism of ornidazole on anatase TiO₂(101) and (001) surfaces

Density functional theory calculations on the adsorption and degradation characteristics of ronidazole on the TiO₂ surface

Density functional theory calculations on the adsorption and degradation characteristics of ronidazole on the TiO₂ surface

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

Enhanced Ornidazole Degradation via Peroxymonosulfate Activation Using Nano CoFe₂O₄‐Decorated Halloysite Nanotubes: A High‐Efficiency and Stable Catalyst Approach