Effects of Varying Linkers on the Adsorption Capacity and Orientation of Methane in the Metal Organic Frameworks
Date Issued
2016
Date
2016
Author(s)
Huang, Chun-Yu
Abstract
In this study, we employ simulation methods to calculate the adsorption capacity and predict the orientation of methane of five metal organic frameworks (MOFs). The MOFs which we choose is based on the same metal cluster, symmetry and number of functional groups but they are different from linkers. Then we explore the correlation among the adsorption capacity, the orientation and varying linkers. First, We find that methane adsorbed in HKUST-1 and ZJU-36 is influenced by metal cluster and benzene rings. As the DPS, GSA and SPV increase, the number of carbon chains which have weak impact on methane increase. Therefore the number of methane increases slightly. And if we take the cell volume into consideration, the capacity value of ZJU-36 will decrease significantly. In addition, as for NOTT series, methane is also influenced by metal cluster and benzene rings. And as the DPS, GSA and SPV increase, the rank of adsorption capacity does not increase as expected. After systematic research, we realize the reason why the rank is different below and exceed 35Bar is the number of benzene rings in consideration of cell volume. To sum up, we think if scientists want to synthesize MOFs with larger DPS, GSA and SPV, the increment of benzene rings will be a better choice. We hope this research can provide good design concept for MOFs in the future to improve adsorption capacity.
Subjects
Metal Organic Framework
Methane
Adsorption
Type
thesis