摘要
本文从量子化学角度研究了在含铬物质焚烧的反应中CrO3+H2(?)CrO2+H2O反应机理。通过Gaussian 98软件计算,优化得到各反应物质的几何结构以及体系的内部反应路径,得出该反应体系为两步反应:首先由CrO3+H2经过一个过渡态生成中间体HCrO3+H,然后由中间体HCrO3+H经过一个过渡态生成CrO2+H2O。通过反应物和产物的活化能比较,得出该反应体系更易于正向反应发生。
The reaction mechanism of reaction CrO3+H2 (?)CrO2+H2O in chromium waste incineration is studied by using the quantum chemistry method. The geometry structures of reactants, products, intimidate and transition state are optimized by the quantum chemical calculation software Gaussian 98. The results show the title reaction is a two-step reaction, that is, CrO3+H2 (?)HCrO3 + H(?)CrO2+ H2O. The comparison of activation energies show that it is easier to occur for forward reaction than reverse reaction.
出处
《工程热物理学报》
EI
CAS
CSCD
北大核心
2006年第z2期234-236,共3页
Journal of Engineering Thermophysics
基金
国家自然科学基金资助项目(No.50006005
No.50476010)
