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

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.