The adsorption of molecular hydrogen on the monolayer graphene sheet under varied temperature and pressure was studied using molecular dynamics simulations (MDS). A novel method for obtaining potential energy distributions (PEDs) of systems was developed to estimate the gravimetric density or weight percentage of hydrogen. The Tersoff and Lennard–Jones (LJ) potentials were used to describe interatomic interactions of carbon–carbon atoms in the graphene sheet and the interactions between graphene and hydrogen molecules, respectively. The results estimated by the use of novel method in conjunction with MDS developed herein were found to be in excellent agreement with the existing experimental results. The effect of pressure and temperature was studied on the adsorption energy and gravimetric density for hydrogen storage. In particular, we focused on hydrogen adsorption on graphene layer considering the respective low temperature and pressure in the range of 77–300 K and 1–10 MPa for gas storage purpose which indicate the combination of optimal extreme conditions. Adsorption isotherms were plotted at 77 K, 100 K, 200 K, and 300 K temperatures and up to 10 MPa pressure. The simulation results indicate that the reduction in temperature and increase in pressure favor the gravimetric density and adsorption energies. At 77 K and 10 MPa, the maximum gravimetric density of 6.71% was observed. Adsorption isotherms were also analyzed using Langmuir, Freundlich, Sips, Toth, and Fritz–Schlunder equations. Error analysis was performed for the determination of isotherm parameters using the sum of the squares of errors (SSE), the hybrid fractional error function (HYBRID), the average relative error (ARE), the Marquardt’s percent standard deviation (MPSD), and the sum of the absolute errors (SAE).

使用分子动力学模拟（MDS）研究了在变化的温度和压力下分子氢在单层石墨烯片上的吸附。开发了一种用于获取系统势能分布（PED）的新方法，以估算重量密度或氢的重量百分比。用Tersoff和Lennard-Jones（LJ）电位分别描述了石墨烯片中碳-碳原子的原子间相互作用以及石墨烯与氢分子之间的相互作用。发现通过使用新方法结合MDS开发的MDS估算的结果与现有实验结果非常吻合。研究了压力和温度对储氢吸附能和重量密度的影响。尤其是，我们着重研究了石墨烯层上的氢吸附，考虑到各自的低温和低压（在77-300 K和1-10 MPa之间）以达到储气目的，这表明了最佳极端条件的结合。在77 K，100 K，200 K和300 K的温度和最高10 MPa的压力下绘制吸附等温线。仿真结果表明，温度的降低和压力的增加有利于重量密度和吸附能的提高。在77 K和10 MPa下，观察到最大重量密度为6.71％。还使用Langmuir，Freundlich，Sips，Toth和Fritz-Schlunder方程分析了吸附等温线。使用误差平方和（SSE），混合分数误差函数（HYBRID）进行误差分析以确定等温线参数，