Graphdiyne as a High-Efficiency Membrane for Separating Oxygen from Harmful Gases: A First-Principles Study

被引：69

作者：

Meng, Zhaoshun ^{[1
]}

Zhang, Xirui ^{[1
]}

Zhang, Yadong ^{[1
]}

Gao, Haiqi ^{[1
]}

Wang, Yunhui ^{[1
]}

Shi, Qi ^{[1
]}

Rao, Dewei ^{[2
]}

Liu, Yuzhen ^{[1
]}

Deng, Kaiming ^{[1
]}

Lu, Ruifeng ^{[1
]}

机构：

[1] Nanjing Univ Sci & Technol, Dept Appl Phys, Nanjing 210094, Jiangsu, Peoples R China

[2] Jiangsu Univ, Sch Mat Sci & Engn, Zhenjiang 212013, Peoples R China

来源：

ACS APPLIED MATERIALS & INTERFACES | 2016年 / 8卷 / 41期

基金：

中国博士后科学基金;

关键词：

monolayer membrane; graphdiyne; oxygen separation; adsorption; selectivity; permeance; first-principles calculations; ELASTIC BAND METHOD; METAL-FREE CATALYST; POROUS GRAPHENE; HYDROGEN PURIFICATION; GRAPHYNE; TEMPERATURE; PERFORMANCE; SHEET; H-2;

D O I：

10.1021/acsami.6b08662

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

We theoretically explored the adsorption and diffusion properties of oxygen and several harmful gases penetrating the graphdiyne monolayer. According to our first-principles calculations, the oxidation of the acetylenic bond in graphdiyne needs to surmount an energy barrier of ca. 1.97 eV, implying that graphdiyne remains unaffected under oxygen-rich conditions. In a broad temperature range, graphdiyne with well-defined nanosized pores exhibits a perfect performance for oxygen separation from typical noxious gases, which should be of great potential in medical treatment and industry.

引用

页码：28166 / 28170

页数：5

共 54 条

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