Mechanistic studies on the dibenzofuran and dibenzo‑p‑dioxin formation reactions from anthracene

Zhang, Ruiming; Zhuang, Tao; Zhang, Qingzhu; Wang, Wenxing

doi:10.1016/j.scitotenv.2018.12.408

Cited by 7 publications

(2 citation statements)

References 46 publications

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“…The density functional theory combined with the basis set 6-311G(2d,p) was chosen both for its good time duration and for its agreement with experimental results [79,80]. Moreover, the functional ωB97X-D reproduces very well both the experimental thermodynamic and kinetic parameters in bimolecular reactions [81][82][83][84].…”

Section: Pharmaceutical-dimers Complexesmentioning

confidence: 99%

Predicting the Adsorption of Amoxicillin and Ibuprofen on Chitosan and Graphene Oxide Materials: A Density Functional Theory Study

et al. 2021

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The occurrence, persistence, and accumulation of antibiotics and non-steroidal anti-inflammatory drugs (NSAIDs) represent a new environmental problem due to their harmful effects on human and aquatic life. A suitable absorbent for a particular type of pollutant does not necessarily absorb other types of compounds, so knowing the compatibility between a particular pollutant and a potential absorbent before experimentation seems to be fundamental. In this work, the molecular interactions between some pharmaceuticals (amoxicillin, ibuprofen, and tetracycline derivatives) with two potential absorbers, chitosan and graphene oxide models (pyrene, GO-1, and coronene, GO-2), were studied using the ωB97X-D/6-311G(2d,p) level of theory. The energetic interaction order found was amoxicillin/chitosan > amoxicillin/GO-1 > amoxicillin/GO-2 > ibuprofen/chitosan > ibuprofen/GO-2 > ibuprofen/GO-1, the negative sign for the interaction energy in all complex formations confirms good compatibility, while the size of Eint between 24–34 kcal/mol indicates physisorption processes. moreover, the free energies of complex formation were negative, confirming the spontaneity of the processes. The larger interaction of amoxicillin GOs, compared to ibuprofen GOs, is consistent with previously reported experimental results, demonstrating the exceptional predictability of these methods. The second-order perturbation theory analysis shows that the amoxicillin complexes are mainly driven by hydrogen bonds, while van der Waals interactions with chitosan and hydrophobic interactions with graphene oxides are modelled for the ibuprofen complexes. Energy decomposition analysis (EDA) shows that electrostatic energy is a major contributor to the stabilization energy in all cases. The results obtained in this work promote the use of graphene oxides and chitosan as potential adsorbents for the removal of these emerging pollutants from water.

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Section: Pharmaceutical-dimers Complexesmentioning

confidence: 99%

Predicting the Adsorption of Amoxicillin and Ibuprofen on Chitosan and Graphene Oxide Materials: A Density Functional Theory Study

et al. 2021

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“…In terms of determining the PCDD/F generation pathway, most of research studies have been carried out for some specific generation pathways. For example, Zhang et al 13 simulated the formation process of dibenzo-p-dioxin/ dibenzofuran (DD/DF) from anthracene. Under the condition of water catalysis, DF is the main product of 3anthracene, and the largest energy barrier is 30.45 kcal/mol.…”

Section: Introductionmentioning

confidence: 99%

Function Pathways of CaO Decoration on the Internal Transformation of PCDD/Fs Isomers for Chemical Looping Combustion of Plastic Waste

et al. 2020

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The distribution characteristics of 17 toxic polychlorinated dibenzodioxin/furan (PCDD/F) isomers are closely related to their toxic equivalents, and hence, knowing the transformation and contribution pathways among PCDD/F isomers is the foundation of selectively regulating their isomer emissions. Based on the relevance of PCDD/F isomers, a pathway substitution (PTWS) prediction method among PCDD/F isomers was proposed and employed in this work. First, the accuracy of the PTWS prediction method was confirmed by taking the chemical looping combustion (CLC) of plastic waste (including Fe-based CLC and that with CaO decoration) experimental data as an example and comparing it with the existing position-substitution (PSTS) prediction method. The evaluation indexes include similarity (S), average percentage content error (C), and maximum percentage content error (Z). Second, the effects of CaO decoration on the single chlorine substitution pathway were compared by calculating the chlorine substitution probability. The results show three decreasing chlorine substitution probabilities for the main transformation pathways which are affected by CaO decoration. In addition, the PCDD/F percentage content migration pathway diagrams were drawn to further confirm the critical pathways that affect the distribution of PCDD/F isomers. Finally, the mean toxic equivalent migration situations of PCDD/Fs were calculated according to the toxic equivalents and chlorine substitution probabilities of PCDD/F isomers. The results showed that CaO decoration further reduced the chlorine substitution probability of 1,2,3,7,8-PeCDD, which was identified as the main reason for the increase of the mean toxic equivalents of PCDD, while it slightly altered the mean toxic equivalent for PCDFs. This study can provide a new theoretical basis for further exploring the low PCDD/F emission technology in the CLC process of plastic waste.

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Atmospheric oxidation of gaseous anthracene and phenanthrene initiated by OH radicals

Min

Liao

Wang

2020

Atmospheric Environment

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Mechanistic studies on the dibenzofuran and dibenzo‑p‑dioxin formation reactions from anthracene

Cited by 7 publications

References 46 publications

Predicting the Adsorption of Amoxicillin and Ibuprofen on Chitosan and Graphene Oxide Materials: A Density Functional Theory Study

Predicting the Adsorption of Amoxicillin and Ibuprofen on Chitosan and Graphene Oxide Materials: A Density Functional Theory Study

Function Pathways of CaO Decoration on the Internal Transformation of PCDD/Fs Isomers for Chemical Looping Combustion of Plastic Waste

Atmospheric oxidation of gaseous anthracene and phenanthrene initiated by OH radicals

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