Limitation of model‐based estimations of the hydrogen adsorption capacities in nanoporous materials: A molecular simulation study

Abstract

AbstractThere has been a recent report regarding the existence of solid‐like H2 adsorption in nanoporous materials. Herein, we employed grand canonical Monte Carlo (GCMC) simulations on a series of metal–organic frameworks with 1D and 3D channels to investigate the limitation of a model‐based approach in estimating the H2 adsorption capacities. The excess hydrogen uptakes of several structures with pore sizes ranging from 5 to 37 Å were computationally predicted. The pore volume and the density of adsorbed H2 were obtained by fitting the Tóth equation to the excess H2 isotherm data from the simulation. The results were compared with the data obtained from direct simulation. Sensitivity analyses show that the pore volume and the density of adsorbed H2, predicted from model‐based fitting, are not accurate enough to estimate the adsorbed H2 density and the pore volume, especially for the materials with 1D channels.