摘要
含铬废物在高温下与空气中氧发生燃烧反应,形成多种铬的氧化物,不同价态铬氧化物的毒性有较大差异,其中六价铬剧毒具有极强的致癌作用.Kashireninov和Fontjn(1998)在B.B.Ebbinghaus(1993,1995)研究基础上。通过热力学平衡分析给出了Cr-O-H-Cl-C燃烧系统中可能的铬氧化化学反应.本文从量子化学角度研究了其中CrO_2OH+O→CrOOH+O_2反应机理。通过Gaussian 98软件在B3LYP/6-311++G(d,p)模型化学水平上,优化得到各反应物质的几何结构、内部反应路径及经过零点能校正后的各驻点能量.采用过渡态理论计算标题反应CrO_2OH+O→CrOOH+O_2在1.01325×10~5 Pa下反应速率常数为k(T)=4.37×10^(-17)Texp(-7641.17/T)cm^3·mol^(-1)·s^(-1)。
The reaction mechanism of reaction CrO_2OH+O→CrOOH+O_2 in chromium waste incin- eration was studied with the quantum chemistry method.The geometric structures of reactants,prod- ucts and transition state were optimized and energies of various stable points with zero point energy correction were calculated by the quantum chemical calculation software Gaussian 98 at B3LYP/6- 311++G(d,p)theoretical calculation level .The reaction rate constant was calculated by transition state theory.
出处
《工程热物理学报》
EI
CAS
CSCD
北大核心
2007年第z2期173-176,共4页
Journal of Engineering Thermophysics
基金
国家自然科学基金(No.50006005
No.50476010)
