...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Acta Crystallographica, Section B. Structural science, crystal engineering and materials >Using neutron powder diffraction and firstprinciples calculations to understand the working mechanisms of porous coordination polymer sorbents
【24h】

Using neutron powder diffraction and firstprinciples calculations to understand the working mechanisms of porous coordination polymer sorbents

机译：使用中子粉末衍射和第一性原理计算来了解多孔配位聚合物吸附剂的工作机理

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Metal–organic frameworks (MOFs) are promising solid sorbents, showing gas selectivity and uptake capacities relevant to many important applications, notably in the energy sector. To improve and tailor the sorption properties of these materials for such applications, it is necessary to gain an understanding of their working mechanisms at the atomic and molecular scale. Specifically, it is important to understand how features such as framework porosity, topology, chemical functionality and flexibility underpin sorbent behaviour and performance. Such information is obtained through interrogation of structure– function relationships, with neutron powder diffraction (NPD) being a particularly powerful characterization tool. The combination of NPD with first-principles density functional theory (DFT) calculations enables a deep understanding of the sorption mechanisms, and the resulting insights can direct the future development of MOF sorbents. In this paper, experimental approaches and investigations of two example MOFs are summarized, which demonstrate the type of information and the understanding into their functional mechanisms that can be gained. Such information is critical to the strategic design of new materials with targeted gas-sorption properties.
机译：金属有机框架（MOF）是有前途的固体吸附剂，显示出与许多重要应用有关的气体选择性和吸收能力，特别是在能源领域。为了改善和定制这些材料在此类应用中的吸附性能，有必要在原子和分子尺度上了解它们的工作机理。具体而言，重要的是要了解诸如框架孔隙率，拓扑结构，化学功能性和柔韧性之类的特征如何支撑吸附剂的行为和性能。这些信息是通过询问结构与功能的关系而获得的，其中中子粉末衍射（NPD）是一种特别强大的表征工具。 NPD与第一原理密度泛函理论（DFT）计算的结合，使人们对吸附机理有了更深入的了解，由此产生的见解可以指导MOF吸附剂的未来发展。在本文中，总结了两个示例MOF的实验方法和研究，它们展示了信息的类型以及对可以获得的功能机制的理解。这些信息对于具有目标气体吸附特性的新材料的战略设计至关重要。

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