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首页> 外文期刊>Acta Crystallographica, Section B. Structural science, crystal engineering and materials >Elucidation of correlated disorder in zeolite IM-18
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Elucidation of correlated disorder in zeolite IM-18

机译：沸石IM-18中相关障碍的阐明

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摘要

Classical crystallography is based on the translational periodicity of crystals and the analysis of discrete Bragg reflections. However, it is inadequate for determining disordered structures, of which the diffuse scattering is vital to evaluate the disorder level. The correlated disorder of IM-18 presents as zigzag chains arranged in translational periodicity and the double four-ring units randomly distributed along two dimensions. Supercell models regulated by multiple probabilities were systematically built to simulate the single-crystal and powder X-ray diffraction patterns in order to ascertain the specific disorder configuration in the single-crystal or polycrystalline samples of IM-18. The presence of defects in the polycrystalline sample was proved by combining ~(29)Si magic angle spinning (MAS) NMR and ~1H-~1H double quantum MAS NMR spectra, and was quantitatively explored by the simulation method. The method could also elucidate other disordered structures in polycrystalline or singlecrystal samples, despite the presence of defects or multidimensional disorder.
机译：经典晶体学基于晶体的平移周期性以及离散布拉格反射的分析。然而，确定无序结构不充分，其中漫射散射对于评估病症水平至关重要。 IM-18的相关障碍呈现为以平移周期性排列的Z字形链，并且双环单元随机分布在两个维度。系统地构建了多种概率调节的超级胶片模型以模拟单晶和粉末X射线衍射图案，以确定IM-18的单晶或多晶样品中的特定病症配置。通过组合〜（29）Si魔角纺丝（MAS）NMR和〜1H-〜1H双量子MAS NMR光谱来证明多晶样品中缺陷的存在，并通过模拟方法定量探索。尽管存在缺陷或多维紊乱，但该方法还可以阐明多晶或单晶样品中的其他无序结构。

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  • 作者

    Xiaoge Wang; Yihan Shen; Rongli Liu; Xiaolong Liu; Cong Lin; Dier Shi; Yanping Chen; Fuhui Liao; Jianhua Lin; Junliang Sun;

  • 作者单位

    College of Chemistry and Molecular Engineering Beijing National Laboratory for Molecular Sciences (BNLMS) Peking University Beijing 100871 People's Republic of China;

    College of Chemistry and Molecular Engineering Beijing National Laboratory for Molecular Sciences (BNLMS) Peking University Beijing 100871 People's Republic of China;

    College of Chemistry and Molecular Engineering Beijing National Laboratory for Molecular Sciences (BNLMS) Peking University Beijing 100871 People's Republic of China;

    School of Materials Sun Yat-Sen University Guangzhou Guangdong 510275 People's Republic of China.;

    College of Chemistry and Molecular Engineering Beijing National Laboratory for Molecular Sciences (BNLMS) Peking University Beijing 100871 People's Republic of China;

    College of Chemistry and Molecular Engineering Beijing National Laboratory for Molecular Sciences (BNLMS) Peking University Beijing 100871 People's Republic of China;

    College of Chemistry and Molecular Engineering Beijing National Laboratory for Molecular Sciences (BNLMS) Peking University Beijing 100871 People's Republic of China;

    College of Chemistry and Molecular Engineering Beijing National Laboratory for Molecular Sciences (BNLMS) Peking University Beijing 100871 People's Republic of China;

    College of Chemistry and Molecular Engineering Beijing National Laboratory for Molecular Sciences (BNLMS) Peking University Beijing 100871 People's Republic of China;

    College of Chemistry and Molecular Engineering Beijing National Laboratory for Molecular Sciences (BNLMS) Peking University Beijing 100871 People's Republic of China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 晶体学;
  • 关键词

    diffuse scattering; correlated disorder; X-ray diffraction; disorder simulation; zeolite;

    机译：漫射散射;相关紊乱;X射线衍射;紊乱模拟;沸石;

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