Development of atomistic graphene models for H2 adsorption from experimental data and Monte Carlo simulations

Abstract

The development of adsorbent materials for the storage of hydrogen is a major research topic since this could allow effective low volume storage for mobile applications. Few-layer graphene (FLG) is a candidate to work as a template for adsorptive materials. In order to gain insight into the adsorption of hydrogen on FLG a series of Grand Canonical Monte Carlo simulations were performed to analyze the effect of the pore size and the number of layers. A semiempirical and easy-to-implement model was developed to correlate hydrogen adsorption isotherms with the morphological characteristics of the material, such as, the characteristic number of layers and the pore size. A correlation between the adsorption isotherms with the number of layers and the characteristic pore size was developed and validated against available experimental data at different temperatures showing its applicability to the description of FLG.