Computational study of electrically induced gas adsorption in metal-organic frameworks

Abstract

Electric field is drawing attention as the stimulus to deform the structure of metal-organic frameworks (MOF). In this study, it is identified that the MOF can be deformed under electric field and the effect of deformed MOF structure on gas adsorption is analyzed through molecular simulations. We identify extra-framework cations that compose Fe-BTT which is anionic MOF for charge-balancing move and escape from their original locations under strong electric field. Molecular Dynamics simulations show that proper control of electric field strength makes the reversible moving of cations back to the original locations. As the cations move from the original locations, improvements in gas adsorption are identified from various computational calculation results.