Pore size analysis of > 250 000 hypothetical zeolites
Pore size analysis of > 250 000 hypothetical zeolites
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DOI：
10.1039/c0cp02766a
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发表时间：
2011-01-01
影响因子：
3.3
通讯作者：
Sholl, David S.
中科院分区：
文献类型：
--
作者：
Haldoupis, Emmanuel;Nair, Sankar;Sholl, David S.
过去已经使用计算方法来产生假设沸石结构的大型库，但是迄今为止，这些结构的分析通常限于相对简单的物理性质，例如密度。我们使用有效的方法来分析在由Deem和同事先前生成的> 250 000个假设二氧化硅沸石的库中的简单吸附物分子的吸附和扩散性质（J. Phys. Chem. C，2009，113，21353）。将该材料库的性质与已经通过实验确定的类似于190种沸石的完整集合进行比较。我们的计算提供了关于每种材料中可用于吸附的最大空腔的信息，以及可以通过每种材料扩散的最大分子的大小。对于一个子集的类似8000材料，我们计算的亨利的常数和扩散活化能吸附的CH 4和H-2。我们表明，这些计算提供了一个有用的筛选工具，考虑大量的纳米晶材料和选择材料，特别是承诺更详细的建模。
Computational methods have been used in the past to generate large libraries of hypothetical zeolite structures, but to date analysis of these structures has typically been limited to relatively simple physical properties such as density. We use efficient methods to analyze the adsorption and diffusion properties of simple adsorbate molecules in a library of > 250 000 hypothetical silica zeolites that was generated previously by Deem and co-workers (J. Phys. Chem. C, 2009, 113, 21353). The properties of this library of materials are compared to the complete set of similar to 190 zeolites that have been identified experimentally. Our calculations provide information on the largest cavities available in each material for adsorption, and the size of the largest molecules that can diffuse through each material. For a subset of similar to 8000 materials, we computed the Henry's constant and diffusion activation energy for adsorbed CH4 and H-2. We show that these calculations provide a useful screening tool for considering large collections of nanocrystalline materials and choosing materials with particular promise for more detailed modeling.