The High-Effective Catalytic Degradation of Benzo[a]pyrene by Mn-Corrolazine Regulated by Oriented External Electric Field: Insight From DFT Study

• Published in: Frontiers in chemistry 2022-06, Vol.10, p.884105-884105
• Main Authors: Long, Tairen, Wan, Haiyan, Zhang, Jianqiang, Wu, Jie, Liang, Jin-Xia, Zhu, Chun
• Format: Article
• Language: English
• Subjects: benzo[a]pyrene; catalytic oxidation; Chemistry; density functional theory calculations; Mn-corrolazine; oriented external electric field
• ISSN: 2296-2646; 2296-2646
• DOI: 10.3389/fchem.2022.884105

The degradation of BaP into hydroxybenzo[a]pyrene by Mn-corrolazine and its regulation by an oriented external electronic field (OEEF) were systematically studied using first-principle calculations. Extensive density function calculations showed that the degradation of BaP into hydroxybenzo[a]pyrene by Mn-corrolazine occurs via a three-step process in the absence of OEEF, in which a more toxic and stable epoxide intermediate is generated. However, upon application of OEEF along the intrinsic Mn-O reaction axis, the degradation of BaP into hydroxybenzo[a]pyrene is greatly simplified. The negative charge on the terminal O atom of Mn-OO corrolazine increases with an increase in the OEEF intensity. As the intensity of the OEEF increases over 0.004 a.u., the negatively charged terminal O atom has the ability to directly abstract the positively charged H atom of BaP and the degradation of BaP into hydroxybenzo[a]pyrene can be completed via a one-step process, avoiding the production of more toxic epoxide intermediates.