摘要
含铬废物焚烧过程中,会产生不同价态的气态铬化合物,高价态铬毒性高,低价态铬毒性低;需对该过程的反应机理进行深入研究。热力学参数是对含铬废物焚烧体系理论研究的基础。应用量子化学理论的不同方法和基组,研究了含铬废物焚烧过程中Cr/H/O/Cl体系下较低价态铬的氯化物、氯氧化物的几何结构、振动频率及生成焓等热力学参数,与其他文献数据对比,验证了量子化学计算方法的有效性,为进一步探索反应机理奠定了基础。
Large amounts of gas phase chromium compounds are formed in the chromium involved waste incineration processes, including the high-valence chromium compounds which are extremely toxic, and the low-valence ones which are barely non toxic. Studies in depth on the reaction mechanism in that processes are badly needed. The thermodynamics of chromium chlorides and oxychlorides, involved low-valence chromium in the chromium waste incineration processes of Cr/H/O/Cl system, including the geometry structure, vibration frequencies and heat of formation, were investigated using different quantum chemistry methods and basis sets. The theoretical values calculated using quantum chemistry were compared with the data in literature. The result showed that data calculated using quantum chemistry were accurate enough, which meant that the quantum chemistry methods used in this study were highly effective. The result can be basically used in the further reaction mechanism studies.
出处
《热科学与技术》
CAS
CSCD
2009年第4期372-376,共5页
Journal of Thermal Science and Technology
基金
国家自然科学基金资助项目(50006005
50476010)
2006年中澳合作科技特别基金资助项目(50711120414)
关键词
含铬废物
焚烧
量子化学
基组
生成焓
chromium waste
waste incineration
quantum chemistry
basis set
enthalpy of formation
