Simulation on hydrogen storage properties of metal‐organic frameworks Cu‐BTC at 77–298 K

Abstract

In recent years, many researchers have studied on the hydrogen storage properties of metal‐organic frameworks (MOFs) by grand canonical Monte Carlo (GCMC) simulation. At present, the GCMC studies of Cu‐BTC (BTC: benzene‐1,3,5‐tricarboxylate) which is a prototypical metal‐organic framework mainly adopt the classical force fields, the simulation temperatures are mainly focus on 298 and 77 K, and most researchers did not consider the effects of quantum effects at low temperature. Therefore, we used the quantum effects to correct the classical force fields and the force fields with more accurate simulation results were used to simulate the hydrogen adsorption performances of Cu‐BTC in the temperature range of 77–298 K and the pressure range of 1–8 MPa at each temperature. The results show that the effects of quantum effects on the hydrogen storage of Cu‐BTC cannot be neglected and the corrected Dreiding force field can simulate hydrogen adsorption performances of Cu‐BTC more accurately at low temperature. © 2017 American Institute of Chemical Engineers AIChE J, 64: 1383–1388, 2018