钻孔石墨烯用于氢气和氮气分离的分子动力学模拟

doi:10.7523/j.issn.2095-6134.2012.3.005

中国科学院大学学报 ›› 2012, Vol. ›› Issue (3): 312-315.DOI: 10.7523/j.issn.2095-6134.2012.3.005

钻孔石墨烯用于氢气和氮气分离的分子动力学模拟

杜怀亮, 李晓毅

中国科学院研究生院材料科学与光电技术学院, 北京 100049

收稿日期:2011-03-10 修回日期:2011-04-19 发布日期:2012-05-15
通讯作者: 李晓毅
基金资助:
Supported by the National Natural Science Foundation of China(21144001), and the Knowledge Innovation Program of Chinese Academy of Sciences

Molecular dynamics simulations for separation of H₂/N₂ by porous graphene

DU Huai-Liang, LI Xiao-Yi

College of Materials Science and Opto-electronics Technology, Graduate University, Chinese Academy of Sciences, Beijing 100049, China

Received:2011-03-10 Revised:2011-04-19 Published:2012-05-15
Supported by:
Supported by the National Natural Science Foundation of China(21144001), and the Knowledge Innovation Program of Chinese Academy of Sciences

摘要/Abstract

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.

关键词: 石墨烯, 分子动力学模拟, 氢气分离

Abstract: 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.

Key words: graphene, molecular dynamics simulation, hydrogen separation

中图分类号:

O647.9

杜怀亮, 李晓毅. 钻孔石墨烯用于氢气和氮气分离的分子动力学模拟[J]. 中国科学院大学学报, 2012, (3): 312-315.

DU Huai-Liang, LI Xiao-Yi. Molecular dynamics simulations for separation of H₂/N₂ by porous graphene[J]. , 2012, (3): 312-315.

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钻孔石墨烯用于氢气和氮气分离的分子动力学模拟

Molecular dynamics simulations for separation of H₂/N₂ by porous graphene

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钻孔石墨烯用于氢气和氮气分离的分子动力学模拟

Molecular dynamics simulations for separation of H2/N2 by porous graphene

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Molecular dynamics simulations for separation of H₂/N₂ by porous graphene