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Estimation of the desorption energy of dichloromethane and water in MIL-53 by DSC and ab-initio calculations

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Abstract

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 μ2-OH groups has two potential wells. Both experimentally and computationally, MIL-53 presents the preferential adsorption of CH2Cl2 than H2O.

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Authors and Affiliations

  1. Institute of Applied Micro-Nano Materials, School of Science, Beijing Jiaotong University, Beijing, 100044, China

    Mingyang Wang, Xinghua Zhang, Yunlin Chen & Ao Zhang

  2. Science Education Department, Beijing Institute of Graphic Communication, Beijing, 102600, China

    Ao Zhang

Authors
  1. Mingyang Wang
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  2. Xinghua Zhang
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  3. Yunlin Chen
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  4. Ao Zhang
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Correspondence to Xinghua Zhang or Yunlin Chen.

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Wang, M., Zhang, X., Chen, Y. et al. Estimation of the desorption energy of dichloromethane and water in MIL-53 by DSC and ab-initio calculations. Sci. China Chem. 59, 398–404 (2016). https://doi.org/10.1007/s11426-015-5544-1

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