Grand canonical Monte Carlo simulations of hydrogen adsorption in carbon aerogels

Hydrogen storage plays a fundamental role in the future hydrogen energy system, and carbon aerogel is one of the most potential hydrogen storage materials because of its high gravimetric and volumetric density on hydrogen adsorption. In this paper, the amorphous structure of carbon, obtained by a numerical simulation process by using the molecular dynamic and Monte Carlo methods, as well as the primary unit method, was intercepted as a sphere structure for numerical annealing to build a carbon nanosphere, which serves as the basic unit to reconstruct the carbon aerogel's skeleton by the Diffusion Limited Cluster Aggregation (DLCA) method. The hydrogen adsorption in carbon aerogel was simulated by using the self-coding parallel grand canonical Monte Carlo (GCMC) method. The influences of particle diameter, density, temperature, pressure, and specific surface area on the hydrogen adsorbing capacity in carbon aerogel were analyzed in detail. The results showed that the carbon aerogel's hydrogen storage capacity with a specific surface area of 2680 m2/ g could reach 4.52 wt % at 77 K and 3.0 MPa. (c) 2021 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

Automated summary

This paper investigates the performance of carbon aerogel as a hydrogen storage material through numerical simulation methods, analyzing the effects of particle diameter, density, temperature, pressure, and specific surface area on the adsorption capacity of carbon aerogel.