Grand canonical Monte Carlo simulations of the hydrogen storage capacities of zeolite-templated carbon schwarzites at room temperature

Abstract

Fuel cell electric vehicles powered by hydrogen are zero-emissions vehicles. The on-board hydrogen storage is one of the main problems of these vehicles. Storage on solid porous materials is a promising method and a very active field of research. Nanoporous carbons are one of the main groups of solid porous materials. Schwarzites are a type of nanoporous carbons with a very complex porous structure. Grand Canonical Monte Carlo simulations of the hydrogen storage capacities of Zeolite-templated Carbon (ZTC) schwarzites and carbon-based slit-shaped pores at 298.15 K and in the pressure interval of 0.5-25 MPa have been carried out, analyzed and compared. Relationships between the structural parameters (density, porosity and pore size) and the storage capacities of ZTC schwarzites at room temperature and 25 MPa have been found and analyzed. The storage capacities of ZTC schwarzites are similar to the experimental and theoretical capacities of carbon-based materials.