石墨烯与碳纳米管氢吸附性能的分子模拟

Molecular Simulation of Hydrogen Adsorption Performance in Graphene and Carbon Nanotubes

汤梦瑶 孙天一 李佳书 丁延 李进龙

Mengyao Tang Tianyi Sun Jiashu Li Yan Ding Jinlong Li

常州大学 石油化工学院，江苏 常州 213164

School of Petrochemical Engineering，Changzhou University，Changzhou Jiangsu 213164，China

在293.15 K、101.30 kPa的条件下，测定了氢气在石墨烯、单壁碳纳米管和多壁碳纳米管中的储氢密度，对比了同等条件下采用不同力场计算得到的数据，筛选了3种碳材料的最佳计算力场。在此基础上，进一步计算了3种碳材料在0~1 000.00 kPa、77.00~573.15 K条件下的储氢密度。结果表明，Dreiding力场是计算石墨烯吸附储氢密度的最佳力场，Universal力场是计算碳纳米管吸附储氢密度的最佳力场；在给定条件下，3种材料吸附储氢能力强弱排序为石墨烯>单壁碳纳米管>多壁碳纳米管，储氢能力与材料的比表面积及其与氢气的弱结合力紧密相关。该研究结果可为分子模拟碳材料吸附储氢和储氢材料设计提供数据和理论支撑。

The adsorption data of hydrogen in graphene,single?walled carbon nanotubes,and multi?walled carbon nanotubes at 293.15 K and 101.30 kPa were measured experimentally.Through the comparison of the data calculated by different force fields under the same conditions, the optimal force fields of the three carbon materials for calculation were selected.On this basis,the hydrogen adsorption data of the three carbon materials at 0~1 000.00 kPa and 77.00~573.15 K were calculated.The results show that the Dreiding force field is the optimal force field to calculate the hydrogen adsorption and storage in graphene,and the Universal force field is the best force field to calculate that in carbon nanotubes.Under given conditions,the hydrogen adsorption and storage capacity of the three materials is ranked as follows:graphene single?walled carbon nanotubes multi?walled carbon nanotubes.The hydrogen storage capacity is closely related to the specific surface area of the material and its weak binding force with hydrogen.The results can provide data and theoretical support for the molecular simulation of hydrogen adsorption and storage in carbon materials as well as hydrogen storage material design.

国家自然科学基金项目(22078026)

10.3969/j.issn.1006-396X.2022.04.002