| 초록 |
There has been a recent report regarding the existence of solid-like H2 adsorption in nanoporous materials. In this work, we employed grand canonical Monte Carlo (GCMC) simulations on a series of metal-organic frameworks with 1-D and 3-D channels to address the pitfalls of model-based approaches in estimating the hydrogen uptake. The excess hydrogen uptakes of several structures with pore sizes ranging from 5 to 37 angstrom were 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, and the results were compared with the data obtained from direct simulation. Sensitivity analyses show that the pore volume and the density of adsorbed H2, obtained from model-based fitting are not accurate enough to estimate the adsorbed H2 density and the pore volume of the materials, and especially poor for the materials with 1D channels. |
