物理化学学报2017，Vol.33Issue(11)：2219-2226,8.DOI:10.3866/PKU.WHXB201705192
菱形石墨炔薄膜He分离特性的密度泛函理论研究
Helium Separation Performance of the Rhombic-Graphyne Monolayer Membrane: Density Functional Theory Calculations
摘要
Abstract
Helium,which primarily occurs as a component of natural gas,has an irreplaceable role in both scientific and industrial fields.Therefore,it is crucial to separate helium from natural gas efficiently.Using density functional theory (DFT),we systematically investigate the adsorption,selectivity,and permeability characteristics of the rhombic-graphyne (R-GY) monolayer membrane for He and other components of natural gas (Ne,Ar,CO2,N2,and CH4).These results demonstrate that the R-GY monolayer can fulfill the requirements of both high selectivity and high permeance as a membrane for He separation.At 300 K,the He selectivities of the R-GY membrane can be up to 2 × 107,3 × 1020,9 × 1026,7 × 1037,and 5 × 1051 over Ne,CO2,N2,Ar,and CH4,respectively.The membrane can maintain high selectivity even at 600 K.In addition,the He permeance of R-GY at room temperature can reach 10-6 mol.m-2.s-1·Pa-1,which is higher than the industrial standard by about three orders of magnitude,because of its low diffusion energy barrier.In contrast,the permeance of the other gas components is only 10-58-10-14 mol·m-2·s-LPa-1 at room temperature,indicating the impermeability of the R-GY to these components.关键词
菱形石墨炔/He分离/选择性/渗透率/密度泛函理论Key words
Rhombic-graphyne/He separation/Selectivity/Permeance/Density functional theory分类
化学化工引用本文复制引用
李桂霞,姜永超,李鹏,潘维,李永平,刘云杰..菱形石墨炔薄膜He分离特性的密度泛函理论研究[J].物理化学学报,2017,33(11):2219-2226,8.基金项目
The project was supported by Shandong Province Key Research and Development Projects,China (2015GGB01552).山东省重点研发项目(2015GGB01552)资助 （2015GGB01552）
