Grand Canonical Monte Carlo Simulation of Hydrogen Adsorption in Different Carbon Nano Structures

TL;DR

This study uses Grand Canonical Monte Carlo simulations to analyze hydrogen storage in various nano carbon structures, examining effects of temperature, pressure, and quantum phenomena on adsorption capacity.

Contribution

It provides a comparative analysis of hydrogen adsorption in different nano carbon structures and evaluates the influence of quantum effects and structural dimensions.

Findings

CNT arrays, GNF, and C60 intercalated graphite are not promising for DOE targets at room temperature.

Quantum effects significantly impact hydrogen adsorption at low temperatures.

Structural dimensions influence hydrogen storage capacity in nano carbon materials.

Abstract

Grand Canonical Monte Carlo (GCMC) simulations are performed to study hydrogen physisorption in different nano carbon porous materials made up of different substructures including carbon nanotubes (CNT), graphene sheets and C60. Hydrogen weight percentage (wt%) at different temperatures with pressure ranging from 1 to 20MPa are predicted. Fugacity and quantum effects on hydrogen adsorption are investigated. Different structural dimensions including the sizes of the substructures and spacing between the substructures are used to study the geometrical effects on hydrogen storage capacity in carbon materials. The calculated results generally agree well with available data from other calculations. It is concluded that CNT arrays, graphite nanofibers (GNF) and C60 intercalated graphite (CIG) are not promising to reach the DOE 6.5 wt% target at room temperature. It is also found that the quantum effect is significant in low temperature hydrogen adsorption and different treatments to account for the quantum effect also influence the predicted wt% differently.