Methane sorption in a family of qzd-MOFs: A multiscale computational study
KAUST DepartmentAdvanced Membranes and Porous Materials Research Center
Computational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2019-10-28
Print Publication Date2020-03
Permanent link to this recordhttp://hdl.handle.net/10754/660971
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AbstractA 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 cm3 (STP) cm−3 at 5–80 bar and 240 K.
CitationSuyetin, M., Peskov, M. V., & Schwingenschlögl, U. (2020). Methane sorption in a family of qzd-MOFs: A multiscale computational study. Chemical Engineering Journal, 384, 123296. doi:10.1016/j.cej.2019.123296
SponsorsThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). We thank Professor Lev Sarkisov for the help in using Poreblazer program.
JournalChemical Engineering Journal