量子化学辅助设计二口恶英降解催化剂研究进展
袁春峰¹，黄战平²，侯炎飞²，孟庆茹²，范晗雨²，徐健聪²，王艺媛²，周兴^2，3
（1. 国电电力发展股份有限公司，北京 100020；2. 河北师范大学中燃工学院，河北 石家庄 050024；3. 河北师范大学化学与材料
科学学院，河北 石家庄 050024）
摘要： 二口恶英作为含氯固体燃料燃烧生成的一种毒性副产物，已被国际社会所重视。目前燃烧源头抑制二口恶英生成
及其降解技术在满足现有排放标准方面取得了明显效果，然而从分子层面定向了解其生成路径和调控其降解过程仍有待
于进一步探索。分别从二口恶英催化降解技术、量子化学分析方法等方面评述了抑制二口恶英生成的研究进展。其中，对
二口恶英催化降解技术重点从光催化降解、金属/金属氧化物催化降解、高温降解等方面对现有技术特点进行了论述，对
量子化学分析方法主要从分子层面介绍了二口恶英生成与降解路径的能量势垒，并从固体垃圾化学链燃烧技术及二口恶英
生成路径诊断等方面进行了展望。
关键词： 二口恶英；源头抑制；催化降解；调控技术
中图分类号： X701     文献标志码： A     文章编号： 2095-0802-(2022)10-0046-05
Progress in Quantum Chemistry Assisted Design of Dioxin Degradation Catalysts
YUAN Chunfeng¹, HUANG Zhanping², HOU Yanfei², MENG Qingru², FAN Hanyu², XU Jiancong²,
WANG Yiyuan², ZHOU Xing^2,3
(1. Guodian Electric Power Development Co., Ltd., Beijing 100020, China; 2. College of Zhongran, Hebei Normal University,
Shijiazhuang 050024, Hebei, China; 3. College of Chemistry and Materials Science, Hebei Normal University, Shijiazhuang
050024, Hebei, China)
Abstract: Dioxins as a toxic by-product has been valued by the international community. At present, the inhibition of dioxin
generation and its degradation technology has achieved obvious results in meeting the existing emission standards, but the
directional understanding of its generation path at the molecular level and the regulation of its degradation process still needs to
be further explored. This paper reviewed the research progress of inhibiting dioxin generation from aspects such as dioxin catalytic
degradation technology and quantum chemical analysis method. Among them, the discussion on dioxin catalytic degradation
technology focused on the existing technical characteristics such as photocatalytic degradation, metal/metallic oxide catalytic
degradation and high temperature degradation technology; the quantum chemical analysis method mainly introduced the energy
barrier of dioxin generation and degradation path from the molecular level; the prospection was carried out mainly from the solid
waste chemical chain combustion technology and dioxin generation path diagnosis.

 Key words: dioxin; source inhibition; catalytic degradation; regulation technology