Strain-controlled graphdiyne membrane for CO2/CH4 separation:First-principle and molecular dynamic simulation

作     者：Xin Zheng Shuai Ban Bei Liu Guangjin Chen Xin Zheng;Shuai Ban;Bei Liu;Guangjin Chen

作者机构：State Key Laboratory of Heavy Oil ProcessingChina University of PetroleumBeijing 102249China College of New Energy and MaterialsChina University of PetroleumBeijing 102249China 

出 版 物：《Chinese Journal of Chemical Engineering》 (中国化学工程学报（英文版）)

年 卷 期：2020年第28卷第7期

页      面：1898-1903页

核心收录：

学科分类：083002[工学-环境工程] 0830[工学-环境科学与工程（可授工学、理学、农学学位）] 081704[工学-应用化学] 08[工学] 0817[工学-化学工程与技术] 081701[工学-化学工程] 

基　　金：financial support received from the National Natural Science Foundation of China(21776301) the Science Foundation of China University of Petroleum,Beijing(2462018BJC004) 

主　　题：Graphdiyne Strain CO2 separation Molecular dynamics Density functional theory 

摘      要：Tensile strain of porous membrane materials can broaden their capacity in gas *** this work,using van der Waals corrected density functional theory(DFT)and molecular dynamics(MD)simulations,the performance and mechanism of CO2/CH4 separation through strain-oriented graphdiyne(GDY)monolayer were studied by applying lateral *** is demonstrated that the CO2 permeance peaks at 1.29×10^6 gas permeation units(GPU)accompanied with CO2/CH4 selectivity of 5.27×10^3 under ultimate strain,both of which are far beyond the Robeson’s ***,the GDY membrane exhibited a decreasing gas diffusion energy barrier and increasing permeance with the increase of applied tensile ***2 molecule tends to reoriented itself vertically to permeate the ***,the CO2 permeability decreases with the increase of the temperature from300 K to 500 K due to conserving of rotational freedom,suggesting an abnormal permeance of CO2 in relation to *** theoretical results suggest that the stretchable GDY monolayer holds great promise to be an excellent candidate for CO2/CH4 separation,owing to its extremely high selectivity and permeability of CO2.