Biogas Cleaning via Vacuum Swing Adsorption Using a Calcium Metal–Organic Framework Adsorbent: A Multiscale Simulation Study

Purifying biogas can enhance the performance of distributed smart grid systems while potentially yielding clean feedstock for downstream usage such as steam reforming. Recently, a novel anion-pillared metal–organic framework (MOF) was reported in the literature that shows good capacity to separate acetylene from carbon dioxide. The present study assesses the usefulness of this adsorbent for separating a typical biogas mixture (consisting of methane, nitrogen, oxygen, hydrogen, carbon dioxide, and hydrogen sulphide) using a multiscale approach. This approach couples atomistic Monte Carlo simulations in the grand canonical ensemble with the batch equilibrium modelling of a pressure swing adsorption system. The metal–organic framework displays selectivity at low pressures for carbon dioxide and especially hydrogen sulphide. An analysis of adsorption isotherm models coupled with statistical distributions of surface–gas interaction energies determined that both CH4 and CO2 exhibited Langmuir-type adsorption, while H2S displayed Langmuir-type behaviour at low pressures, with increasing adsorption site heterogeneity at high pressures. Batch equilibrium modelling of a vacuum swing adsorption system to purify a CH4/CO2 feedstock demonstrated that such a system can be incorporated into a solar biogas reforming process since the target purity of 93–94 mol-% methane for incorporation into the process was readily achievable.