| H_2O_2氧化N_2生成N_2O和H_2O机理的研究 |
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| 引用本文： | 陈艳丽,杨秀利,李希友.H_2O_2氧化N_2生成N_2O和H_2O机理的研究[J].分子科学学报,1999(3). |
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| 作者姓名： | 陈艳丽 杨秀利 李希友 |
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| 作者单位： | 济南联合大学化学系!山东济南250002(陈艳丽，杨秀利)，山东师范大学化学系!山东济南250014(李希友) |
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| 摘 要： | 采用量子化学计算方法研究了Ｈ２Ｏ２ 氧化Ｎ２ 生成Ｎ２Ｏ 和Ｈ２Ｏ 的机理．结果发现， Ｈ２Ｏ２ 氧化Ｎ２ 先通过１ 个四元环过渡态形成中间体Ｈ２Ｎ２Ｏ２ 分子，Ｈ２Ｎ２Ｏ２ 再通过一个五元环过渡态形成Ｎ２Ｏ和Ｈ２Ｏ．根据计算得到的每步反应的活化能，得知Ｈ２Ｏ２ 氧化Ｎ２ 生成中间体Ｈ２Ｎ２Ｏ２ 分子是整个反应的控制步骤．
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| 关 键 词： | AM_1 H_2O_2 N_2 H_2N_2O_2 反应机理 |
Studies on the mechanism of H 2O 2 reacts with N 2 producing N 2O and H 2O |
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| CHEN Yan li ,YANG Xiu li ,LI Xi you.Studies on the mechanism of H 2O 2 reacts with N 2 producing N 2O and H 2O[J].Journal of Molecular Science,1999(3). |
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| Authors: | CHEN Yan li YANG Xiu li LI Xi you |
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| Institution: | CHEN Yan li 1,YANG Xiu li 1,LI Xi you 2 |
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| Abstract: | The mechanism of H 2O 2 reacts with N 2 producing N 2O and H 2O has been studied by using the AM1 computational method of quantum chemistry. The results show that H 2O 2 reacts with N 2 producing H 2N 2O 2 first by a transition state of a four-member ring, and then H 2N 2O 2 decomposites into N 2O and H 2O by a transition state of a five-member ring. According to the activation energy obtained in this paper, the first step of H 2O 2 reacts with N 2 formatting H 2N 2O 2 is the control step of the reaction H 2O 2 + N 2 = N 2O + H 2O. |
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| Keywords: | AM1 H 2O 2 N 2 H 2N 2O 2 reaction mechanism |
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