引用本文:
杨鹏程, 叶学其, 计明娟, 赵柱流, 张卓娅, 侯廷军, 徐筱杰. 分子筛结构框架铝取代位置的理论研究[J]. 物理化学学报,
1998, 14(08): 686-690.
doi:
10.3866/PKU.WHXB19980804
Citation: Yang Peng-Cheng, Ye Xue-Qi, Ji Ming-Juan, Zhao Zhu-Liu, Zhang Zhuo-Ya, Hou Ting-Jun, Xu Xiao-Jie. Theoritical Study of the Al Atoms Positions in Zeolite Framework[J]. Acta Physico-Chimica Sinica, 1998, 14(08): 686-690. doi: 10.3866/PKU.WHXB19980804
Citation: Yang Peng-Cheng, Ye Xue-Qi, Ji Ming-Juan, Zhao Zhu-Liu, Zhang Zhuo-Ya, Hou Ting-Jun, Xu Xiao-Jie. Theoritical Study of the Al Atoms Positions in Zeolite Framework[J]. Acta Physico-Chimica Sinica, 1998, 14(08): 686-690. doi: 10.3866/PKU.WHXB19980804
分子筛结构框架铝取代位置的理论研究
English
Theoritical Study of the Al Atoms Positions in Zeolite Framework
Abstract:
A more simple and general method to identify the Al atom positions in zeolite is given in this article. A program which is able to give all of the unequivalent Si-Al distribution under a Si/Al ratio in one of basic framework FAU has been established. A model structure unit have been selected for calculation of heat of formation fH. The calculation has been performed with PM3 method. The term SDR is defined for snm of the reciprocal of distance among Al atoms. The linear relation between ΔfH and SDR has been found.
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Key words:
-
Zeolite
- / Al atom sites
- / Computer simulation
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