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Updated: Jul 12, 2025

Synthesis and Characterization of Functionalized Metal-organic Frameworks
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在金属有机框架中储存和扩散二氧化碳MOF-5─A半经验分子动力学研究研究

Risnita Vicky Listyarini1,2, Jakob Gamper1, Thomas S Hofer1

  • 1Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 80-82A, A-6020 Innsbruck, Austria.

The journal of physical chemistry. B
|October 19, 2023
PubMed
概括

密度功能紧密结合 (DFTB) 模拟显示,CO2在MOF-5.5中形成一种类似液体的结构. 这种方法准确地预测MOF-5的特性和CO2扩散,为气体储存提供了洞察力.

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