期刊
CHEMICAL ENGINEERING JOURNAL
卷 384, 期 -, 页码 -出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.cej.2019.123296
关键词
MOF; Sorption; Methane
资金
- King Abdullah University of Science and Technology (KAUST)
A new family of metal-organic frameworks with qzd topology is proposed and exhaustively studied using multiscale computational analysis (grand canonical Monte Carlo; molecular mechanics; density functional theory) to reveal the structure-property relationships for predicting frameworks with high total methane uptake and working capacity. In our approach we take into account different linkers with triple bonds and/or benzene rings. Grand canonical Monte Carlo simulations demonstrate for several of the designed frameworks excellent methane storage properties, such as a balanced working capacity of 56 wt%, 264 cm(3) (STP) cm(-3) at 5-80 bar and 240 K.
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