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首页> 外文会议>NATO Advanced Study Institute on New Trends in Intercalation Compounds for Energy Storage, Sep 22-Oct 2, 2001, Sozopol, Bulgaria >CATIONS MOBILITY AND WATER ADSORPTION IN ZEOLITES
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CATIONS MOBILITY AND WATER ADSORPTION IN ZEOLITES

机译：沸石中的阳离子流动性和吸水率

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摘要

We report a model, based on classical potential, which yields the comparison of theoretical and experimental data related to the ion binding energy and the de-trapping energy associated to the ion hopping mechanism. It demonstrated that the dielectric relaxation signal measured by means of TSDC, results of localised cation hopping distributed over the network structure and characterised by a relatively broad distribution of potential barriers. The theoretical calculations lead to the evaluation of the interaction energy between exchangeable cation and aluminosilicate network. The calculated evolution of the mean energy as a function of Si/Al ratio, recovers well the de-trapping energy measured by TSDC. Furthermore, we show that, providing the localisation of cations in the dehydrated state, it is possible to follow the cationic site population and de-trapping energy as a function of the number of water molecule adsorbed throughout the zeolite cell and to thus propose a simplified and qualitative reasonable hypothesis for the localisation of the adsorbed water molecules.
机译：我们报告了一个基于经典势能的模型，该模型对与离子结合能和与离子跳跃机理相关的去俘获能的理论和实验数据进行了比较。结果表明，通过TSDC测量的介电弛豫信号，分布在网络结构上的局部阳离子跳跃结果以及潜在势垒的相对较宽分布是其特征。理论计算导致可交换阳离子与硅铝酸盐网络之间相互作用能的评估。计算出的平均能量随Si / Al比的变化，可以很好地恢复TSDC测量的去陷能。此外，我们表明，提供处于脱水状态的阳离子局部化，可以跟踪阳离子位点数量和去陷阱能，作为整个沸石池中吸附的水分子数量的函数，从而提出一种简化的方法。和关于吸附水分子定位的定性合理假设。

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