Reaction pathway analysis of organic micropollutants in advanced oxidation process by quantum chemical calculation

2020 Fiscal Year Final Research Report

• Project/Area Number: 19K21986
• Research Category: Grant-in-Aid for Challenging Research (Exploratory)
• Allocation Type: Multi-year Fund
• Review Section: Medium-sized Section 22:Civil engineering and related fields
• Research Institution: Tokyo Institute of Technology
• Principal Investigator: Fujii Manabu 東京工業大学, 環境・社会理工学院, 准教授 (30598503)
• Project Period (FY): 2019-06-28 – 2021-03-31
• Keywords: 量子化学計算 / 促進酸化処理 / 有機微量汚染物質 / フェノール / ヒドロキシラジカル

Outline of Final Research Achievements

In the treatment of various organic micropollutants such as pharmaceuticals and pesticides by using advanced oxidation process, it is important to fully understand their decomposition pathways and perform appropriate treatment to control the formation of harmful transformation product as well as treatment efficiency. This study investigated the reaction pathways of micropollutants using quantum chemical calculations to verify the applicability of theoretical calculations to the oxidative decomposition of micropollutants. More specifically, phenol was selected as a representative pollutant, and theoretical estimation of reaction sites and reaction rates were performed for oxidative degradation by OH radicals. Among the three level of theory examined in this study, M06-2X was found to be the most accurate in determining the degradation reaction site and rate constant.

Free Research Field

環境工学

Academic Significance and Societal Importance of the Research Achievements

水環境中には様々な汚染物質が存在する。その中でも医薬品や農薬類など人間活動由来の有機微量汚染物質の多くは難分解性を示し、現行の水処理では十分に分解除去できない場合がある。特に、十分に分解されず生じる変換物質には有毒なものも含まれるため、分解経路を十分に把握する必要がある。本研究では、従来の実験型アプローチとは異なり、効率的に実施可能と考えられる理論型アプローチを採用し、量子化学計算が酸化分解経路の推定において有用であるかを検討した。その結果、特にM06-2Xを用いることで、フェノールのOHラジカルによる酸化反応を精度よく計算できることが明らかとなった。