The mechanism of catalytic degradation of secnidazole by semiconductor titanium dioxide: A density functional theory study

Liu, Huqiong; Chen, Xinrui; Li, Dongheng; Liu, Liuxie; Li, Laicai

doi:10.1016/j.susc.2022.122198

Cited by 4 publications

(5 citation statements)

References 45 publications

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“…However, the preference of the (101) surface is not always true for other azoles. 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.…”

Section: Azole and Derivativesmentioning

confidence: 94%

“…Chen et al have investigated the degradation mechanism of a series of azole derivatives on the TiO 2 surface, including ronidazole, 283 ornidazole, 284 tinidazole, 285 secnidazole, 286 and metronidazole 287 . All degradations start with the activation of the CN bond by the coordination of azole to the surface, which then facilitates the ring‐opening reactions.…”

Section: The Adsorption Activation and Reaction Of Organic Moleculesmentioning

confidence: 99%

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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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Section: Azole and Derivativesmentioning

confidence: 94%

Section: The Adsorption Activation and Reaction Of Organic Moleculesmentioning

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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“…Gibbs free energy ( G ), activation energy ( E a ), and reaction energy ( E r ) for each adsorbed species were calculated, the polarized DNP basis set was employed to describe the atomic orbitals, and the cutoff radius was set to 4.5 Å, as indicated by the provided expression. − G = E normalD normalF normalT + E normalZ normalP normalE − T S E a = E normalT normalS − E normalI normalS E r = E normalF normalS − E normalI normalS where E DFT represents the electronic energy and E ZPE denotes the zero-point energy. TS, IS, and FS account for the transition state, initial state, and final state, respectively.…”

Section: Methodsmentioning

confidence: 99%

“…TS, IS, and FS account for transition state, initial state, and final state, respectively. Gibbs free energy (G), activation energy (E a ), and reaction energy (E r ) for each adsorbed species were calculated, the polarized DNP basis set was employed to describe the atomic orbitals, and the cutoff radius was set to 4.5 Å, 16 as indicated by the provided expression. 17−19…”

Section: ■ Introductionmentioning

confidence: 99%

Facet-Dependent Photocatalytic Behavior of Rutile TiO₂ for the Degradation of Volatile Organic Compounds: In Situ Diffuse Reflectance Infrared Fourier Transform Spectroscopy and Density Functional Theory Investigations

Zhou,

Chen,

et al. 2024

Langmuir

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In this study, a custom rutile titanium dioxide (TiO 2 ) photocatalyst with a single exposed surface was utilized to investigate the facet-dependent photocatalytic mechanism of toluene. The degradation of toluene was dynamically monitored using diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) technology coupled with theoretical calculations. The findings demonstrated that the photocatalytic degradation rate on the TiO 2 (001) surface was nearly double that observed on the TiO 2 (110) surface. This remarkable enhancement can be attributed to the heightened stability in the adsorption of toluene molecules and the concurrent reduction in the energy requirement for the ring-opening process of benzoic acid on the TiO 2 (001) surface. Moreover, the TiO 2 (001) surface generated a greater number of reactive oxygen species (ROS), thereby promoting the separation of photogenerated charge carriers and concurrently diminishing their recombination rates, amplifying the efficiency of photocatalysis. This research provides an innovative perspective for a more comprehensive understanding of the photocatalytic degradation mechanism of TiO 2 and presents promising prospects for significant applications in environmental purification and energy fields.

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“…TiO 2 exists in three typical crystal phases (rutile, anatase, and brookite) in the natural environment. Rutile is considered as the most stable phase among all three phases, whereas anatase as well as brookite have the ability to undergo irreversible exothermic reaction on the application of thermal treatment and, eventually, lead to the formation of the rutile phase. − The interaction between TiO 2 and adsorbed metal atoms can cause efficient transfer of charge from a single metal atom to the support, trigger the formation of oxygen vacancies as well as Ti 3+ sites on the surface of TiO 2 , and eventually lead to active interfaces …”

Section: Types Of Supports Used For Cu Sacsmentioning

confidence: 99%

Recent Advancements in the Preparation and Application of Copper Single-Atom Catalysts

Syal

Kumar

Gupta

2023

ACS Appl. Nano Mater.

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Single-atom catalysts (SACs) have developed as a potential advanced variety of catalysts wherein copper SACs (Cu SACs) have appeared as a rising star in catalysis in which promising catalytic activity is achieved by a well-adjusted d-band center. Herein, the most recent advancements in the synthesis of copper SACs are highlighted. Various electrocatalytic applications such as carbon dioxide reduction reaction, oxygen reduction reaction, nitrogen reduction reaction, biotherapeutic applications, coupling reactions, hydroxylation, hydrogenation, photocatalytic reactions, and other miscellaneous reactions of Cu SACs coordinated into different supports have been thoroughly reviewed, and the stability and electrocatalytic performance of Cu SACs in fuel cells, zinc–CO2 batteries, and zinc–air batteries have been discussed. This review summarizes the study of most recent developments in the synthesis and applications of Cu SACs.

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The mechanism of catalytic degradation of secnidazole by semiconductor titanium dioxide: A density functional theory study

Cited by 4 publications

References 45 publications

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

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

Facet-Dependent Photocatalytic Behavior of Rutile TiO₂ for the Degradation of Volatile Organic Compounds: In Situ Diffuse Reflectance Infrared Fourier Transform Spectroscopy and Density Functional Theory Investigations

Recent Advancements in the Preparation and Application of Copper Single-Atom Catalysts

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The mechanism of catalytic degradation of secnidazole by semiconductor titanium dioxide: A density functional theory study

Cited by 4 publications

References 45 publications

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

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

Facet-Dependent Photocatalytic Behavior of Rutile TiO2 for the Degradation of Volatile Organic Compounds: In Situ Diffuse Reflectance Infrared Fourier Transform Spectroscopy and Density Functional Theory Investigations

Recent Advancements in the Preparation and Application of Copper Single-Atom Catalysts

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Product

Resources

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

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

Facet-Dependent Photocatalytic Behavior of Rutile TiO₂ for the Degradation of Volatile Organic Compounds: In Situ Diffuse Reflectance Infrared Fourier Transform Spectroscopy and Density Functional Theory Investigations