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Desorption energies of dichloromethane(CH_2Cl_2) and water(H_2O) 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 CH_2Cl_2 and H_2O 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 corresponds 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 H_2O and CH_2Cl_2 in MIL-53(Al), the site near the μ_2-OH groups has two potential wells. Both experimentally and computationally, MIL-53 presents the preferential adsorption of CH_2Cl_2 than H_2O.
Desorption energies of dichloromethane (CH 2 Cl 2) and water (H 2 O) 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 CH_2Cl_2 and H_2O were analyzed by a thermo active process using DSC measurements. The interaction energy of guest molecules with MIL-53 (Al), which corresponds to MIL-53 (Al) to a desorption in the thermal active process, was explored using ab-initio calculation. As a result of the difference in the interaction energies of H_2O and CH_2Cl_2 in MIL-53 (Al), the site near the μ_2-OH groups has two potential Both experimentally and computationally, MIL-53 presents the preferential adsorption of CH_2Cl_2 than H_2O.