含铬废物焚烧中CrOH+H→CrO+H_2反应机理研究  

MECHANISM STUDY ON CrOH+H→CrO+H_2 IN Cr-CONTAINING WASTE INCINERATION

作　　者：吕雪峰[1] 于溯源[1] 杨小勇[1] 胡娟[1] 吴国是[2] 

机构地区：[1]清华大学核能与新能源技术研究院,北京100084 [2]清华大学化学系,北京100084

出　　处：《工程热物理学报》2006年第z2期155-158,共4页Journal of Engineering Thermophysics

基　　金：国家自然科学基金项目(No.50006005);国家自然科学基金项目(No.50476010)联合资助

摘　　要：本文用量子化学密度泛函UB3LYP方法,在6-311++G**基组水平上研究了含铬固体废物焚烧过程中CrOH+H→CrO+H2的微观反应机理。在相同理论水平上用内禀反应坐标理论(IRC)对最小能量途径进行计算,并进行了详细的讨论。分别计算了正、逆反应的活化能。采用经典过渡态理论计算了正、逆反应的反应速率常数。The reaction CrOH+H→CrO+H2 existed in the chromium-containing waste incineration process has been studied at the UB3LYP/6-311++G** theory level of quantum chemistry. The minimum-energy path was calculated by the intrinsic reaction coordinate theory (IRC) at the above theory level, then the reaction path along the IRC was discussed. The forward and reverse reaction potential barriers were also calculated, respectively. The forward rate constants and the reverse rate constants were obtained by the traditional transition-state theory.

关 键 词：铬 内禀反应坐标理论(IRC) 速率常数 

分 类 号：TK16[动力工程及工程热物理—热能工程]