• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>RSC Advances >Theoretical prediction of the mechanical properties of zeolitic imidazolate frameworks (ZIFs)
【24h】

Theoretical prediction of the mechanical properties of zeolitic imidazolate frameworks (ZIFs)

机译：沸石咪唑盐骨架（ZIFs）力学性能的理论预测

获取原文
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

A good resistance against mechanical stress is essential for the utilization of metal–organic frameworks (MOFs) in practical applications such as gas sorption, separation, catalysis or energy conversion. Here, we report on the successful modification of the mechanical properties of zeolitic imidazolate frameworks (ZIFs) achieved through a substitution of the terminal group. The mechanical modulus of SALEM-2 was found to significantly improve when the –H groups at position 2 of the imidazole linkers were replaced with electron withdrawing groups (–CHO, –Cl, or –Br). The charge distribution and electron density were analyzed to reveal the mechanism behind the observed variation of the elastic stiffness. Furthermore, ZIF-I with a –I group at position 2 of the imidazole linkers was predicted to exhibit an excellent mechanical strength in our study and then prepared experimentally. The results indicate that an inconspicuous change of the structure of ZIFs, i.e., additional groups strengthening the ZnN4 tetrahedron, will lead to a stiffer framework.
机译：在实际应用中，例如气体吸附，分离，催化或能量转换中，利用金属有机骨架（MOF）时，良好的抗机械应力性能至关重要。在这里，我们报告通过末端基团的取代成功改性的沸石咪唑酯骨架（ZIFs）的机械性能。当将咪唑连接基第2位的–H基团替换为吸电子基团（–CHO，–Cl或–Br）时，发现SALEM-2的机械模量显着提高。分析了电荷分布和电子密度，以揭示所观察到的弹性刚度变化背后的机理。此外，在我们的研究中，据预测在咪唑连接子的2位带有–I基团的ZIF-1具有良好的机械强度，然后进行实验制备。结果表明，ZIFs结构的显着变化，即 ie ，即增强ZnN 4 四面体的附加基团，将导致更硬的骨架。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号