Jiang Hao, Cheng Xin-Lu
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China.
J Mol Model. 2019 Jul 22;25(8):236. doi: 10.1007/s00894-019-4132-2.
Pillared graphene bubble framework is selected as the methane storage vessel in this article. All investigations of methane adsorption are executed by using the MD simulations. The average adsorption energy of methane on different bubble models is between - 4.3 and - 5.2 kcal/mol, which is desirable for absorbing and desorbing gas molecules. The methane adsorption properties of bubble models are obviously different from those of pillared graphene. The effect of graphene interlayer spacing on methane adsorption in selected bubble models can be negligible. Nevertheless, bubble density and temperature have a significant influence on methane adsorption. The amount of adsorbed methane on pillared bubble models at room temperature can reach up to 18.2 mmol/g. This performance of methane adsorption on pillared graphene bubble structures may bring new enlightenment to the investigations of gas storage materials.
本文选用柱状石墨烯气泡框架作为甲烷储存容器。所有甲烷吸附研究均通过分子动力学（MD）模拟进行。甲烷在不同气泡模型上的平均吸附能在-4.3至-5.2千卡/摩尔之间，这对于气体分子的吸附和解吸是理想的。气泡模型的甲烷吸附特性明显不同于柱状石墨烯。在选定的气泡模型中，石墨烯层间距对甲烷吸附的影响可忽略不计。然而，气泡密度和温度对甲烷吸附有显著影响。室温下柱状气泡模型上的甲烷吸附量可达18.2毫摩尔/克。柱状石墨烯气泡结构的这种甲烷吸附性能可能为气体储存材料的研究带来新的启示。
