Simple molecular dynamics simulation of hydrogen adsorption on ZSM 5, graphite nanofiber, graphene oxide framework, and reduced graphene oxide

Abstract

The search for the most efficient materials that can store hydrogen has been challenged by various impediments in experimental studies, such as cost and complexity. Simulation study offers an easy method to overcome this challenge, but primarily requires powerful computing resources. In this paper, a simple MD simulation using a Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) was developed to calculate the hydrogen uptake in ZSM5, Graphite Nanofiber, Graphene Oxide Framework, and reduced Graphene Oxide. The method offered a more affordable computational method and relatively straightforward approaches while maintaining a high degree of accuracy and efficiency. The comparisons between simulation and experimental results were also presented. Based on our simulation, the calculations generally agreed with the results of experiments conducted for all the materials.

Predictive Modeling of Molecular Mechanisms in Hydrogen Production and Storage Materials

“…predictions agree partially with the experimental results, but it does not match at higher pressures [65]. The hydrogen intake capacity decreases with an increase in temperature for all these materials.…”

“…MD simulations have been carried out to calculate the hydrogen uptake at different temperatures from 77 K to 298 K in ZSM5, graphite nanofiber, graphene oxide framework, and reduced graphene oxide to compare and verify the measurements from previous experiments. At 77 K, the simulation predictions agree partially with the experimental results, but it does not match at higher pressures [65]. The hydrogen intake capacity decreases with an increase in temperature for all these materials.…”

“…Figure 17 replicates this interpretation wherein the hydrogen uptake capacity increases with the decrease in temperature. At higher temperatures, the uptake capacity varies linearly with increasing pressure, whereas below 100 K, the hydrogen uptake capacity attains a saturation for pressure > 20 atm [65].…”

“…Figure 17 replicates this interpretation wherein the hydrogen uptake capacity increases with the decrease in temperature. At higher temperatures, the uptake capacity varies linearly with increasing pressure, whereas below 100 K, the hydrogen uptake capacity attains a saturation for pressure > 20 atm [65]. Figure 18 reproduces the carbon nanotube (CNT) connections and the graphene sheets and 3D pillared graphene bubbles, while a pictorial representation of hydrogen storage in the pillared graphene bubble structure, when the outer surface adsorption is considered, is displayed in Figure 19.…”

Zinc Oxide and Copper Oxide surfaces as potential adsorbent layers for Greenhouse gases and Hydrogen: A Molecular Dynamics Analysis

“…Pingan Liu et al [31] studied the adsorption of ethanol molecules on the Aluminium surface and pointed out the role of each functional group in the adsorption process of ethanol. Focusing on the effects of temperature and pressure, Fajar Fatriansyah et al [32] investigated hydrogen adsorption across various graphene frameworks. The author validated the accuracy of the molecular dynamics simulation by comparing its results with those obtained through experimental research.…”