Molecular dynamic investigations of hydrogen storage efficiency of graphene sheets with the bubble structure

Abstract

In this paper, we designed a new type of 3D graphene bubble structure for hydrogen storage in theory. The graphene-based structures are constructed with different sizes of semi-ellipsoidal graphene bubbles. The hydrogen storage efficiency of the graphene bubble structures at ambient conditions (P = 1.0 bar and T = 300 K) is calculated using molecular dynamic (MD) simulations. The effects of number of graphene layers and density and size of bubbles are systematically investigated in the isothermal-isobaric (NPT) ensemble. The MD results reveal that at ambient conditions, the bubble models can achieve the highest volumetric hydrogen storage efficiency of *45 kg/m 3 and gravimetric hydrogen storage efficiency of *3.75 wt%. The maximum pressures in the bubbles are also evaluated.

The Gas in Graphene Bubbles: An Improved van der Waals Equation Description

“…Most previous theoretical studies have been focused on the height-to-radius ratio. ,,, However, if one hopes to solve the individual structural parameters ( h , a ) for the graphene bubble, the gas state equation is needed to provide the second equation for these two geometrical parameters. We first consider the ideal gas law, italicp italicV = N k normalB T where N is the gas molecule number.…”

Nanobubble-induced significant reduction of the interfacial thermal conductance for few-layer graphene

“…However, previous works have primarily concentrated on the ratio of bubble height to radius. [42][43][44][45] To gain further insights into the relationship between bubble shape and their applications, it is important to derive specific expressions for each structural parameter, including bubble height and radius.…”

Interplay of thermochemistry and Structural Chemistry, the journal (Volume 26, 2015, Issues 1–2) and the discipline

“…Jiang et al [127] suggested a novel graphene bubble structure and used molecular dynamics (MD) to investigate its hydrogen storage efficiency at a pressure of 1.0 bar and a temperature of 300 K. The calculated maximum gravimetric and volumetric H 2 densities of the graphene bubble models were 3.75 % ( m / m ) and 0.045 g cm -3 , respectively. 1,3-and 1,4-cyclohexadiene are two partially hydrogenated benzenes with nearly the same enthalpy of formation [128].…”