Force field development from density functional theory for gas storage in metal-organic framework

Abstract

Metal-organic frameworks (MOF) which have open metal sites are promising candidates for fuel tank of adsorbed gas vehicle (AGV). However, classical molecular simulation with commonly used force fields is not suitable for these frameworks. In this work, we present a new approach to derive accurate force fields from density functional theory (DFT). We calculate CH4 adsorption properties in M-MOF-74s (M = Co, Ni, Mg, Mn, and Zn) with derived force fields, and it fits well. Further, we predict other M-MOF-74s (M = Cr, Cu, Ti, and V) which the experimental data is not existed, total CH4 uptake of V-MOF-74 at 65bar and 298K is higher than HKUST-1, the highest record in the reported MOF.