| 一种计算分子筛标准Gibbs生成自由能的新方法 |
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| 引用本文： | 史建公,卢冠忠,曹钢. 一种计算分子筛标准Gibbs生成自由能的新方法[J]. 化工学报, 2006, 57(12): 2806-2811 |
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| 作者姓名： | 史建公 卢冠忠 曹钢 |
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| 作者单位： | 华东理工大学工业催化研究所,上海,200237;中国石化北京燕山石油化工公司,北京,102500;华东理工大学工业催化研究所,上海,200237;中国石化北京燕山石油化工公司,北京,102500 |
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| 摘 要： | 引 言 自Mobil公司于20世纪60年代成功合成高硅分子筛β[1]及ZSM-5[2]以来,分子筛的合成及其应用便成为催化领域研究的热点.然而,对于分子筛的合成及其改性研究基本上都是凭着研究者的经验,而缺乏理论的有效指导.研究表明,分子筛的热力学性质(如生成焓、生成自由能等)对于分子筛的合成及其性能(如热稳定性等)的预测具有重要的指导意义.但由于分子筛的结构非常复杂,测定分子筛的热力学性质十分困难,到目前为止,只有少数分子筛的某些热力学参数已用实验测定[3].为此,人们一直在探索用各种方法直接计算或预测分子筛的热力学参数.
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| 关 键 词： | Gibbs生成自由能 热力学 分子筛 计算 |
| 文章编号： | 0438-1157（2006）12-2806-06 |
| 收稿时间： | 2005-12-22 |
| 修稿时间： | 2005-12-222006-05-16 |
A new method of calculating Gibbs free energy of formation of zeolites |
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| SHI Jiangong,LU Guanzhong,CAO Gang. A new method of calculating Gibbs free energy of formation of zeolites[J]. Journal of Chemical Industry and Engineering(China), 2006, 57(12): 2806-2811 |
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| Authors: | SHI Jiangong LU Guanzhong CAO Gang |
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| Affiliation: | 1. Research Institute of Industrial Catalysis, East China University of Science and Technology, Shanghai 200237, China; 2. Beijing Yanshan Petrochemical Co, , SINOPEC, Beijing 102500, China |
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| Abstract: | A new method for the calculation of Gibbs free energy of formation of zeolites is introduced, which is based on the assumption that the Gibbs free energy of formation of zeolites is equal to the sum of the Gibbs free energy of all oxide components and the Gibbs free energy of reaction between the exchange ion oxide and alumina.The Gibbs free energy values of many zeolites were calculated.The results showed that the deviation between the experimental value of ΔG0f of zeolite formation and those calculated by this method was less than 1%, and the molar Gibbs free energy of formation of hypothetical ［SiO2］ unit in each zeolite was below that of silica of all phase states.The presence of crystal water in zeolite was in favor of increasing the thermodynamic stability of zeolite. |
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| Keywords: | Gibbs free energy thermodynamics zeolite calculation |
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