光催化降解普萘洛尔的机理研究

Study on the Mechanism of Photocatalytic Degradation of Propranolol

普萘洛尔作为一种新型污染物,对环境和人类健康造成了很大的威胁,有效的去除普萘洛尔在环境中的残留成为日益关注的重点.本文采用密度泛函理论在B3LYP/6-31+G(d)水平上并使用PCM溶剂化模型模拟了芬顿溶液中,光催化降解普萘洛尔的反应过程.研究结果表明,普萘洛尔的降解过程是羟基自由基加成在其萘环的不同碳位置上,再进行夺氢或者是C—O键断裂的反应,最后生成稳定的萘酚、对二萘酚、1,4-二萘酚和1,6-二萘酚,生成的主要产物与实验吻合,并从理论角度预测,实验中没有检测到的生成1,4-二奈酚的反应路径在理论上是可以发生的.

As a new pollutant, propranolol poses a great threat to the environment and human health. Effective re- moval of propranolol in the environment is becoming the focus of attention. In this work, propranolol photocatalytic degradation under the UV/Fenton conditions was investigated by using density functional theory at B3LYP/6-31 ＋ G（d） with PCM solvation model. This study found that the photocatalysis of propranolol degradaton starts from the OH radical addition on the different carbon positions of its naphthalene ring, and then further breaks the C-O bond or hydrogen abstraction, and finally forming the stable naphthol, O-naphthol, 1,4-dinaphthol, and 1,6-di- naphthol. Tile main products found by our study are consistent with the experimental observation. From our study, the reaction path of forming 1,4-dinaphthol, though not detected by experiment, is also feasible in theory.