The adsorption characteristics and degradation mechanism of tinidazole on an anatase TiO<sub>2</sub> surface: a DFT study

“…The adsorption of 11 amino acids (Figure 51) on the anatase TiO 2 (101) surface was studied using the periodic PBE-D2* method by Pantaleone et al 297 The main interaction patterns found are (i) dative bonds between O and N atoms and 101) and (001) surfaces. 285 surface Ti atoms, (ii) H-bonds between the amino acids and the surface, and (iii) dispersion interaction. For glycine, the dissociated (D) form, in which the COOH group transfers its proton to the surface, is the most stable adsorption, followed by the zwitterionic (Z) form and the canonical (C) form.…”

Section: Amino Acid Nucleotide and Other Bio-related Moleculesmentioning

confidence: 99%

“…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%

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

Wang,

Abdullahi

et al. 2023

WIREs Comput Mol Sci

View full text Add to dashboard Cite

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

show abstract

“…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%

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

Self Cite

View full text Add to dashboard Cite

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.

show abstract

The adsorption characteristics and degradation mechanism of tinidazole on an anatase TiO₂ surface: a DFT study

Abstract: The adsorption characteristics and degradation mechanism of tinidazole on TiO2(101) and (001) surfaces under vacuum and aqueous solution conditions were studied by density functional theory (DFT).

Cited by 13 publications

References 62 publications

Coral-shaped PtRu/Ni(OH)₂ electrocatalyst promotes selective hydrogenation of benzoic acid

Coral-shaped PtRu/Ni(OH)₂ electrocatalyst promotes selective hydrogenation of benzoic acid

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

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

Contact Info

Product

Resources

About

The adsorption characteristics and degradation mechanism of tinidazole on an anatase TiO2 surface: a DFT study

Abstract: The adsorption characteristics and degradation mechanism of tinidazole on TiO2(101) and (001) surfaces under vacuum and aqueous solution conditions were studied by density functional theory (DFT).

Cited by 13 publications

References 62 publications

Coral-shaped PtRu/Ni(OH)2 electrocatalyst promotes selective hydrogenation of benzoic acid

Coral-shaped PtRu/Ni(OH)2 electrocatalyst promotes selective hydrogenation of benzoic acid

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

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

Contact Info

Product

Resources

About

The adsorption characteristics and degradation mechanism of tinidazole on an anatase TiO₂ surface: a DFT study

Coral-shaped PtRu/Ni(OH)₂ electrocatalyst promotes selective hydrogenation of benzoic acid

Coral-shaped PtRu/Ni(OH)₂ electrocatalyst promotes selective hydrogenation of benzoic acid

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

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