Molecular simulation on hydrogen storage properties of five novel covalent organic frameworks with the higher valency

With the methods of density functional theory (DFT) and molecular simulations, we have investigated the structural characteristics and hydrogen storage properties of five new reported boron-phosphorus cube based covalent organic frameworks (BP-COFs) with the higher valency. The structural parameters of five BP-COFs were researched by the numeric Monte Carlo (NMC) method, and the hydrogen adsorption properties were studied with grand canonical Monte Carlo (GCMC) simulations under the pressure of 0.1 bar–100 bar at both 77 K and 298 K. The results reveal that BP-COF-4 and BP-COF-5 possess the higher hydrogen adsorption capacities than BP-COF-1 to BP-COF-3 at both 77 K and 298 K. The possible methods to improve the H 2 adsorption properties of five BP-COFs are also proposed. We hope this study may provide some reference and inspiration for exploring new COFs with the higher valency as high-performance hydrogen storage materials in future. • The structures of five novel COFs with high valency are characterized theoretically. • Molecular simulation reveals that these COFs owns good hydrogen storage properties. • The relationships between the structure and H 2 adsorption properties are studied.