| 四水硫酸锆层状催化剂结构的理论研究 |
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| 引用本文： | 李蕾,许可.四水硫酸锆层状催化剂结构的理论研究[J].北京化工大学学报(自然科学版),1999,26(3):67-69. |
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| 作者姓名： | 李蕾 许可 |
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| 作者单位： | 北京化工大学应用化学系!北京，100029，北京化工大学应用化学系!北京，100029，北京化工大学应用化学系!北京，100029，北京化工大学应用化学系!北京，100029，北京化工大学应用化学系!北京，100029 |
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| 摘 要： | 采用以ＡＳＥＤ－ＭＯ为基础的结构自动优化ＥＨＴＯＰＴ法对制备醇醚醋酸酯类产品的四水硫酸锆层状催化剂结构进行了理论研究。建立了四水硫酸锆的分子计算模型，计算并分析了四水硫酸锆热分解反应过程听成键状态，电荷布居及能量变化。
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| 关 键 词： | 催化剂 结构 热稳定性 四水硫酸锆 层状 |
Theoretical study on the layered structure of zirconium sulfate tetrahydrate |
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| Li Lei,Xu Ke,Li Feng,Wang Zuoxin,Duan Xue.Theoretical study on the layered structure of zirconium sulfate tetrahydrate[J].Journal of Beijing University of Chemical Technology,1999,26(3):67-69. |
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| Authors: | Li Lei Xu Ke Li Feng Wang Zuoxin Duan Xue |
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| Abstract: | A theoretical study on the layered structure of zirconium sulfate tetrahydrate for synthesis of 2 ethoxyethyl acetate was investigated by using the ASED MO method (including atomic repellent energy) The structrue model of zirconium sulfate tetrahydrate was established. The condition of bonds, charge distribution and energy change were studied for the dehydration process of zirconium sulfate tetrahydrate The calculated results of catalyst structure were bassically in agreement with the experimental results. |
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| Keywords: | ASED MO method catalyst structure thermal stablility |
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