2022
DOI: 10.3390/atmos13071129
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Theoretical Perspectives on the Gas-Phase Oxidation Mechanism and Kinetics of Carbazole Initiated by OH Radical in the Atmosphere

Abstract: Carbazole is one of the typical heterocyclic aromatic compounds (NSO-HETs) observed in polluted urban atmosphere, which has become a serious environmental concern. The most important atmospheric loss process of carbazole is the reaction with OH radical. The present work investigated the mechanism of OH-initiated atmospheric oxidation degradation of carbazole by using density functional theory (DFT) calculations at the M06-2X/6-311++G(3df,2p)//M06-2X/6-311+G(d,p) level. The rate constants were determined by the… Show more

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Cited by 4 publications
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“…Generally, previous adsorption studies using DFT have predominantly focused on investigating SF 6 decomposition compounds individually, rather than considering the presence of multiple identical gases or the coexistence of different gases. This may be due to the fact that although DFT is a robust computational method for predicting electronic and structural characteristics, [23][24][25][26][27][28][29][30][31] increasing the number of gases in DFT simulations comes with computational challenges. Alternatively, ab initio molecular dynamics (AIMD) serves as a computational methodology that combines molecular dynamics simulations with first-principles electronic structure calculations.…”
Section: Introductionmentioning
confidence: 99%
“…Generally, previous adsorption studies using DFT have predominantly focused on investigating SF 6 decomposition compounds individually, rather than considering the presence of multiple identical gases or the coexistence of different gases. This may be due to the fact that although DFT is a robust computational method for predicting electronic and structural characteristics, [23][24][25][26][27][28][29][30][31] increasing the number of gases in DFT simulations comes with computational challenges. Alternatively, ab initio molecular dynamics (AIMD) serves as a computational methodology that combines molecular dynamics simulations with first-principles electronic structure calculations.…”
Section: Introductionmentioning
confidence: 99%