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Density functional theory calculations on the adsorption and degradation characteristics of ronidazole on the TiO 2 surface
Author(s) -
Chen Yang,
Xu Donghui,
Zhang Shuang,
Tan Ruolan,
Li Laicai,
Liu XiangYang
Publication year - 2021
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26648
Subject(s) - adsorption , density functional theory , degradation (telecommunications) , chemistry , ring (chemistry) , hydrogen bond , computational chemistry , imidazole , photochemistry , reaction mechanism , chemical engineering , materials science , catalysis , molecule , organic chemistry , telecommunications , computer science , engineering
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.