Methane sorption in a family of qzd-MOFs: A multiscale computational study

Mikhail Suetin, Maxim Peskov, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

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 cm3 (STP) cm−3 at 5–80 bar and 240 K.
Original languageEnglish (US)
Pages (from-to)123296
JournalChemical Engineering Journal
Volume384
DOIs
StatePublished - Oct 28 2019

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The 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.

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