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Citation: Li Bao-Zong, Xu Wen-Guo, Qiu Shi-Lun, Pang Wen-Qin, Xu Ru-Ren. Simulated Calculation of High-Silica Zeolites Structure and Stability(I)[J]. Acta Physico-Chimica Sinica, ;1998, 14(01): 45-50. doi: 10.3866/PKU.WHXB19980109 shu

Simulated Calculation of High-Silica Zeolites Structure and Stability(I)

1.
Key Laboratory of Inorganic Synthesis Preparative Chemistry,Department of Chemistry,Jilin University,Changchun 130023

Received Date: 4 March 1997
Available Online: 15 January 1998

The lattice energy of a series of high-silica zeolites was determined using the lattice energy minimization method. The results were compared to the lattice energy of dense polymorphs of SiO2. All high-silica zeolites frameworks are only 30～67kJ•mol-1 less stable than α-quartz This may imply that there is little energy barrier to the formation of high-silica zeolites frame-works and explain the structural diversity observed for high-silica zeolites. The relationships of calculated lattice energies and framework Structures was disscussed. The results revealed a od linear relationship between framework density of these molecular sieves and all-silica framework lattice energies.
- High-silica zeolite,
- Lattice energy minimization,
- Lattice energy,
- Framework density,
- Structure and property
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