光催化降解普萘洛尔的机理研究

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.

Study on the Mechanism of Photocatalytic Degradation of Propranolol

As a new pollutant,propranolol pose a great threat to the environment and human health.The effectively removal of propranolol in the environment is becoming the focus of attention.In this dissertation,propranolol photocatalytic degradation under the UV/Fenton conditions was investigated by using density functional theory at B3LYP/6-31+G(d). This study found photocatalytic of propranolol started by OH radical addition, addition on the different carbon positionsof its naphthalene ring, and then further broken the C-O bond or hydrogen abstraction,finally the formation of stable naphthol, O-naphthol, 1,4-dinaphthol and 1,6-dinaphthol.Consistent with the experiment, the process and confirm from the angle of theory ,and the reaction path which havent been tested in experiment is feasible in theory.