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铬/氢/空气焚烧动力学模型机理分析及反应速率常数计算 被引量:2

Reaction mechanisms and rate constants in Cr/H/Air incineration kinetic model
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摘要 建立完善的含铬固体废物焚烧动力学模型,获取模型中各反应的反应速率常数,是对含铬固体废物焚烧过程进行动力学研究的基础。应用量子化学理论,采用量子化学计算软件Gaussian03,在B3LYP/6-311++G(d,p)理论水平研究了铬/氢/空气焚烧动力学模型中各反应的微观机理,对该焚烧动力学模型进行修正,并根据传统过渡态理论计算了模型中各反应的速率常数。 Complete incineration kinetic model and the reaction rate constants are the base to study on Crcontaining waste incineration kinetics. The quantum chemistry software Gaussian03 was used to study the reaction mechanism of the reactions in the Cr/H/Air incineration kinetic model at B3LYP/6- 311q-+G(d,p) level with quantum chemistry theory, then the kinetic model was modified. At last, the rate constants of all reactions were calculated with conventional transition state theory.
出处 《热科学与技术》 CAS CSCD 2011年第4期356-359,共4页 Journal of Thermal Science and Technology
基金 国家自然科学基金资助项目(50476010) 中央高校基本科研业务费专项资金资助项目(11MG14)
关键词 焚烧 微观机理 反应速率常数 chromium incineration reaction mechanism rate constant
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