期刊
NANOMATERIALS
卷 12, 期 14, 页码 -出版社
MDPI
DOI: 10.3390/nano12142415
关键词
metal-organic frameworks; thermodynamic analysis; flexible materials
类别
资金
- Deutsche Forschungsgemeinschaft [DFG GL 290/101/KR 1675/8-1, DFG GL 290/101/KR 1675/12-1]
- Universitat Leipzig [PbF-1]
- Open Access Publishing Fund of Leipzig University - German Research Foundation
This study reevaluates the effectiveness of the Dubinin-based universal adsorption theory (D-UAT) as a tool for analyzing sorption equilibrium data and demonstrates its fast speed in visualization and analysis, but not recommended for prediction.
The analysis of empirical sorption equilibrium datasets is still vital to gain insights into material-property relationships as computational methods remain in development, especially for complex materials such as flexible MOFs. Therefore, the Dubinin-based universal adsorption theory (D-UAT) was revisited and evaluated as a simple visualization, analysis, and prediction tool for sorption equilibrium data. Within the theory, gas properties are normalized into corresponding states using the critical temperatures of the respective sorptives. The study shows theoretically and experimentally that the D-UAT is able to condense differences of sorption data visualized in reduced Dubinin plots to just three governing parameters: (a) the accessible pore volume, (b) the reduced enthalpy of sorption, and (c) the framework's reduced free energy differences (in case of flexible behavior). This makes the theory a fast visualization and analysis tool, the use as a prediction tool depends on rough assumptions, and thus is not recommended.
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