https://scholars.lib.ntu.edu.tw/handle/123456789/627444
標題: | X-ray diffraction for probing free energy profiles and self-diffusivity of gases in metal-organic frameworks | 作者: | Chiou, DS Chuang, YC Chang, CK Hsu, Cheng-Hsun LI-CHIANG LIN DUN-YEN KANG |
關鍵字: | ADSORPTION SITES; CARBON-DIOXIDE; DYNAMICS; HYDROCARBONS; SIMULATIONS; TRANSPORT; BEHAVIOR; DENSITY; ZIF-8; NMR | 公開日期: | 2022 | 出版社: | ROYAL SOC CHEMISTRY | 卷: | 24 | 期: | 36 | 起(迄)頁: | 6302 | 來源出版物: | CRYSTENGCOMM | 摘要: | This paper presents a novel methodology for obtaining the free energy profiles and the self-diffusivity of gases in crystalline microporous materials. The proposed approach is based on X-ray diffraction performed in situ on powder rather than single crystal samples. As proof of concept, we derive the self-diffusion properties of CO2 and CH4 in a metal-organic framework, CAU-10-H. The free energy profiles and self-diffusivity values acquired experimentally using the proposed methodology match those obtained through molecular simulations. This XRD-based methodology can be used for the design of MOFs for membrane gas separation. |
URI: | https://scholars.lib.ntu.edu.tw/handle/123456789/627444 | DOI: | 10.1039/d2ce00968d |
顯示於: | 化學工程學系 |
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