摘要
对全氟戊酸(PFPeA)的热降解机理进行理论研究,在CCSD(T)/6-31+G(d,p)//B3LYP/6-31+G(d,p)水平计算得到PFPeA分子4条热降解反应通道及势能面.结果表明,PFPeA→HF+CO+CF3CF2CF2CFO反应通道最具反应优势,需要翻越的反应势垒最低,为151.9kJ/mol.
Perfluorinated carboxylic acids as a kind of persistent organic pollutants have been caused widespread concern because of its widely exists in various environmental media. The thermal degradation mechanism of PFPeA was studied,so as to provide a theoretical basis for experimental degradation meth-od. Four thermal degradation pathways and a potential energy surface were theoretically predicted at the CCSD (T) / 6 - 31 + G ( d, p) //B3 LYP/6 - 31 + G ( d, p) level. The result s show that the lowest energy reac-tion pathway in the four thermal degradation pathways is the molecular elimination of HF to form CF3CF2CF2CFO radical,which the potential barrier energy is 151.9 kJ/mol.
出处
《内蒙古师范大学学报(自然科学汉文版)》
CAS
北大核心
2013年第3期321-328,共8页
Journal of Inner Mongolia Normal University(Natural Science Edition)
基金
国家自然科学基金资助项目(21063009)
内蒙古自然科学基金资助项目(2012MS0218)
内蒙古人才基金项目
内蒙古师范大学研究生创新基金项目(CXJJS11046)
关键词
全氟戊酸
密度泛函理论
降解机理
热降解
perfluoropentanoic acid
density function theory
decomposition mechanism
thermaldegradation