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

被引：72

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

[1] Mechanical properties of graphene and boronitrene [J].

Andrew, R. C. ;

Mapasha, R. E. ;

Ukpong, A. M. ;

Chetty, N. .

PHYSICAL REVIEW B, 2012, 85 (12)

[2] Graphdiyne Pores: "Ad Hoc" Openings for Helium Separation Applications [J].

Bartolomei, Massimiliano ;

Carmona-Novillo, Estela ;

Hernandez, Marta I. ;

Campos-Martinez, Jose ;

Pirani, Fernando ;

Giorgi, Giacomo .

JOURNAL OF PHYSICAL CHEMISTRY C, 2014, 118 (51) :29966-29972

[3] Porous graphenes: two-dimensional polymer synthesis with atomic precision [J].

Bieri, Marco ;

Treier, Matthias ;

Cai, Jinming ;

Ait-Mansour, Kamel ;

Ruffieux, Pascal ;

Groening, Oliver ;

Groening, Pierangelo ;

Kastler, Marcel ;

Rieger, Ralph ;

Feng, Xinliang ;

Muellen, Klaus ;

Fasel, Roman .

CHEMICAL COMMUNICATIONS, 2009, (45) :6919-6921

[4] Porous Graphene as an Atmospheric Nanofilter [J].

Blankenburg, Stephan ;

Bieri, Marco ;

Fasel, Roman ;

Muellen, Klaus ;

Pignedoli, Carlo A. ;

Passerone, Daniele .

SMALL, 2010, 6 (20) :2266-2271

[5] Selective Binding of O2 over N2 in a Redox-Active Metal-Organic Framework with Open Iron(II) Coordination Sites [J].

Bloch, Eric D. ;

Murray, Leslie J. ;

Queen, Wendy L. ;

Chavan, Sachin ;

Maximoff, Sergey N. ;

Bigi, Julian P. ;

Krishna, Rajamani ;

Peterson, Vanessa K. ;

Grandjean, Fernande ;

Long, Gary J. ;

Smit, Berend ;

Bordiga, Silvia ;

Brown, Craig M. ;

Long, Jeffrey R. .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2011, 133 (37) :14814-14822

[6] IMPROVED TETRAHEDRON METHOD FOR BRILLOUIN-ZONE INTEGRATIONS [J].

BLOCHL, PE ;

JEPSEN, O ;

ANDERSEN, OK .

PHYSICAL REVIEW B, 1994, 49 (23) :16223-16233

[7] Impermeable atomic membranes from graphene sheets [J].

Bunch, J. Scott ;

Verbridge, Scott S. ;

Alden, Jonathan S. ;

van der Zande, Arend M. ;

Parpia, Jeevak M. ;

Craighead, Harold G. ;

McEuen, Paul L. .

NANO LETTERS, 2008, 8 (08) :2458-2462

[8] Electromechanical resonators from graphene sheets [J].

Bunch, J. Scott ;

van der Zande, Arend M. ;

Verbridge, Scott S. ;

Frank, Ian W. ;

Tanenbaum, David M. ;

Parpia, Jeevak M. ;

Craighead, Harold G. ;

McEuen, Paul L. .

SCIENCE, 2007, 315 (5811) :490-493

[9] Al enhances the H2 storage capacity of graphene at nanoribbon borders but not at central sites: A study using nonlocal van der Waals density functionals [J].

Carrete, J. ;

Longo, R. C. ;

Gallego, L. J. ;

Vega, A. ;

Balbas, L. C. .

PHYSICAL REVIEW B, 2012, 85 (12)

[10] Extended graphynes: simple scaling laws for stiffness, strength and fracture [J].

Cranford, Steven W. ;

Brommer, Dieter B. ;

Buehler, Markus J. .

NANOSCALE, 2012, 4 (24) :7797-7809

← 1 2 3 4 5 6 →