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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 shu

Theoritical Study of the Al Atoms Positions in Zeolite Framework

1.
Graduate School,Chinese Academy of Sciences,Beijing 100039

Received Date: 13 November 1997
Available Online: 15 August 1998

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.
- Zeolite,
- Al atom sites,
- Computer simulation
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