Vehicular hydrogen has been stored in special tanks at very high pressures (700 bar) with obvious disadvantages in the energy cost of compression and safety. The use of adsorbed H₂ instead of compressed H₂ can be a solution to enable safer and more economical storage. Conducting experimental studies of H₂ adsorption at high pressures may present operational difficulties and risks. In this study we propose the prediction of H₂ adsorption up to 700 bar using the Monte Carlo algorithm in the grand canonical ensemble and the representative pores method. The prediction was carried out in eight commercial activated carbons, the results showed a good agreement between the experimental and simulated data. It was possible to determine the maximum pressure where the highest adsorption of H₂ occurs at 298 K with emphasis on Maxsorb that reached 6.14 wt % at 700 bar, near the US Department of Energy (DOE) target value of 6.5 wt%.

车用氢气在非常高的压力（700巴）下储存在特殊的储罐中，在压缩能源成本和安全性方面存在明显的缺点。使用吸附的H ₂代替压缩的H ₂可以成为实现更安全和更经济的储存的解决方案。在高压下进行H ₂吸附实验研究可能会带来操作困难和风险。在本研究中，我们提出使用大正则系综中的蒙特卡罗算法和代表性孔隙方法来预测高达 700 bar的 H _2吸附。对八种商用活性炭进行了预测，结果表明实验数据与模拟数据吻合良好。可以确定H ₂最高吸附发生在298 K 时的最大压力，重点是Maxsorb，在700 bar 下达到6.14 wt%，接近美国能源部(DOE) 6.5 wt% 的目标值。