Hydrogen adsorption performance of Cu-BTC/graphene aerogel composite: A combined experimental and computational study

Metal-organic frameworks (MOFs) are reported as potential hydrogen storage materials due to ultrahigh surface area and pore volume . However, most top-performing MOFs for hydrogen storage require strict synthesis conditions and high cost, which limits their wide applications. In this work, Cu-BTC/graphene aerogel (GA) composite is prepared at room temperature with improved hydrogen uptake at 100 bar compared with pristine Cu-BTC. To understand the mechanism of the enhanced hydrogen uptakes in the composite, grand canonical Monte Carlo (GCMC) simulation is executed for Cu-BTC/GA composites with different numbers of graphene oxide (GO) layers. It is demonstrated that the increased hydrogen uptake in Cu-BTC/GA composites is mainly ascribed to the hydrogen uptake in the interface region between Cu-BTC and GA. Additionally, the hydrogen uptake of the Cu-BTC/GA composites decreases as the number of GO layers increases, implicating that fewer GO layers or thinner GA is favorable for hydrogen adsorption of Cu-BTC/GA composites.