Estimation of the desorption energy of dichloromethane and water in MIL-53 by DSC and ab-initio calculations
Estimation of the desorption energy of dichloromethane and water in MIL-53 by DSC and ab-initio calculations
复制标题
通过 DSC 和从头算计算估算 MIL-53 中二氯甲烷和水的解吸能
DOI：
10.1007/s11426-015-5544-1
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发表时间：
2016-01
期刊：
影响因子：
--
通讯作者：
Ao Zhang
中科院分区：
文献类型：
--
作者：
Mingyang Wang;Xinghua Zhang;Yunlin Chen;Ao Zhang
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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