Journal
SCIENCE CHINA-CHEMISTRY
Volume 59, Issue 4, Pages 398-404Publisher
SCIENCE PRESS
DOI: 10.1007/s11426-015-5544-1
Keywords
metal organic framework; desorption energy; DSC; ab-initio calculation
Categories
Funding
- National Natural Science Foundation of China [21376026]
- Fundamental Research Funds for the Central Universities [2015YJS172]
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Desorption energies of dichloromethane (CH2Cl2) and water (H2O) in a metal-organic framework, MIL-53(Al), were investigated by the combination of experimental (differential scanning calorimeter, DSC) and computational (ab-initio calculations) methods. The differences of desorption energy and natural log of the frequency factor of CH2Cl2 and H2O in MIL-53(Al) were analyzed by a thermo active process using DSC measurements. The interaction energy of guest molecules with MIL-53(Al), which correspond to the desorption in the thermal active process, was explored using ab-initio calculation. As a result of the difference in the interaction energies of H2O and CH2Cl2 in MIL-53(Al), the site near the mu(2)-OH groups has two potential wells. Both experimentally and computationally, MIL-53 presents the preferential adsorption of CH2Cl2 than H2O.
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