摘要
利用分子动力学模拟方法,发现不同孔径的钻孔石墨烯对氢气和氮气有很好的分离性.当挖去了10个碳原子,孔径为0.3725 nm时,分离效率可以达到100%.由结果可以预见,钻孔石墨烯将会在气体分离和纯化方面有应用潜力.
We designed a series of porous graphene by drilling different numbers of carbon atom. Molecular dynamics simulations indicate that hydrogen and nitrogen could be separated effectively by porous graphene. The selectivity of hydrogen and nitrogen achieves 100% when the pore size is 0. 3725 nm with ten atoms dug. Porous graphene is expected to have potential applications in gas separation and purification.
出处
《中国科学院研究生院学报》
CAS
CSCD
北大核心
2012年第3期312-315,共4页
Journal of the Graduate School of the Chinese Academy of Sciences
基金
Supported by the National Natural Science Foundation of China(21144001)
the Knowledge Innovation Program of Chinese Academy of Sciences
关键词
石墨烯
分子动力学模拟
氢气分离
graphene
molecular dynamics simulation
hydrogen separation
