Theoretical Study of Hydration of Zeolite NaA

[摘要] Hydration scheme and hydration energy are determined in ¥á cage of zeolite NaA. The selectivity between Na(1) and Na(2) is determined from energy calculation. The waters in ¥á cage form a distorted dodecahedral cage. The average binding energies of water(1), water(2) and water(3) are -29.847, -25.344 and -15.888 kcal/mole respectively. The positions of oxygens of hydrated waters are in good agreement with the X-ray data. The heat of immersion curve is also obtained. This result is in good agreement with the differential heat of sorption curve obtained from differential thermal analysis. It is concluded that theoretical method provides considerable uses in the determination and understanding of the hydration and interaction energy of zeolites sorbate binding.

[学科分类] 化学（综合）