Separation of carbon dioxide and nitrogen gases through modified boron nitride nanosheets as a membrane: insights from molecular dynamics simulations

被引:46
作者
Azamat, Jafar [1 ]
Khataee, Alireza [1 ,2 ]
Sadikoglu, Fahreddin [3 ]
机构
[1] Univ Tabriz, Dept Appl Chem, Fac Chem, Res Lab Adv Water & Wastewater Treatment Proc, Tabriz 5166616471, Iran
[2] Near East Univ, Dept Mat Sci & Nanotechnol, TR-99138 Nicosia, Turkey
[3] Near East Univ, Dept Elect & Elect Engn, TR-99138 Nicosia, Turkey
关键词
NANOPOROUS GRAPHENE; CO2/N-2; SEPARATION; POROUS GRAPHENE; AQUEOUS-SOLUTION; CO2; CAPTURE; FUNCTIONALIZED GRAPHENE; HYDROGEN SEPARATION; HEAVY-METALS; WATER; TRANSPORT;
D O I
10.1039/c6ra18396d
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Boron nitride nanosheets (BNNSs) can be a suitable membrane for gas separation with high permeability and selectivity. Molecular dynamics (MD) simulations were performed to investigate the CO2/N-2 molecules separation using modified BNNSs. The simulated systems were comprised of modified BNNSs, CO2 and N-2 molecules. A series of BNNSs with different pores as the separation membrane of CO2/N-2 was designed. The selectivity and permeability of these molecules can be controlled by drilling various pores with different sizes and functionalized factors in the edge of the pores. The permeation mechanisms of the carbon dioxide and nitrogen molecules through the BNNS pores were different. Non-functionalized pores (pores 1 and 2) provided a high permeation rate and moderate selectivity for N2 over CO2 based on a simple size sieving mechanism. Modifying the pores by attaching functional groups to the boron and nitrogen atoms at the edge of the pores (pores 3 and 4) leads to very different outcomes. Using hydroxyl groups and hydrogen atoms leads to a substantial increase in the selectivity for N-2 over CO2 and using fluoride atoms actually inverts the selectivity, which is strongly in favour of CO2. When the pore size is further increased, selective separation of molecules does not happen and both molecules propagate through the pores. Due to the interactions between the molecules and membrane pores, the energy barrier for the two molecules in various pores was different. As a consequence, with a low energy barrier more gas molecules permeated the pore. If the energy barrier difference between the two types of molecules is high, a complete separation occurs. The results show that the separation of molecules using the BNNSs was dependent on the pore diameter of the BNNS and the functionalized group used in the edge of the pore. The present study is valuable for designing novel nanostructure membranes for gas separation.
引用
收藏
页码:94911 / 94920
页数:10
相关论文
共 76 条
[41]   Insights into CO2/N2 separation through nanoporous graphene from molecular dynamics [J].
Liu, Hongjun ;
Dai, Sheng ;
Jiang, De-en .
NANOSCALE, 2013, 5 (20) :9984-9987
[42]   Windowed Carbon Nanotubes for Efficient CO2 Removal from Natural Gas [J].
Liu, Hongjun ;
Cooper, Valentino R. ;
Dai, Sheng ;
Jiang, De-en .
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2012, 3 (22) :3343-3347
[43]   Interaction of CO2 and CH4 with Functionalized Periodic Mesoporous Phenylene-Silica: Periodic DFT Calculations and Gas Adsorption Measurements [J].
Lourenco, Mirtha A. O. ;
Siquet, Christophe ;
Sardo, Mariana ;
Mafra, Luis ;
Pires, Joao ;
Jorge, Miguel ;
Pinto, Moises L. ;
Ferreira, Paula ;
Gomes, Jose R. B. .
JOURNAL OF PHYSICAL CHEMISTRY C, 2016, 120 (07) :3863-3875
[44]   Molecular Separation with Organic Solvent Nanofiltration: A Critical Review [J].
Marchetti, Patrizia ;
Solomon, Maria F. Jimenez ;
Szekely, Gyorgy ;
Livingston, Andrew G. .
CHEMICAL REVIEWS, 2014, 114 (21) :10735-10806
[45]   Investigation of tensile response and thermal conductivity of boron-nitride nanosheets using molecular dynamics simulations [J].
Mortazavi, Bohayra ;
Remond, Yves .
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2012, 44 (09) :1846-1852
[46]   Molecular simulation of vapor-liquid phase equilibria of hydrogen sulfide and its mixtures with alkanes [J].
Nath, SK .
JOURNAL OF PHYSICAL CHEMISTRY B, 2003, 107 (35) :9498-9504
[47]   Two-dimensional atomic crystals [J].
Novoselov, KS ;
Jiang, D ;
Schedin, F ;
Booth, TJ ;
Khotkevich, VV ;
Morozov, SV ;
Geim, AK .
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2005, 102 (30) :10451-10453
[48]   Electric field effect in atomically thin carbon films [J].
Novoselov, KS ;
Geim, AK ;
Morozov, SV ;
Jiang, D ;
Zhang, Y ;
Dubonos, SV ;
Grigorieva, IV ;
Firsov, AA .
SCIENCE, 2004, 306 (5696) :666-669
[49]   Membranes for hydrogen separation [J].
Ockwig, Nathan W. ;
Nenoff, Tina M. .
CHEMICAL REVIEWS, 2007, 107 (10) :4078-4110
[50]   Low-dimensional boron nitride nanomaterials [J].
Pakdel, Amir ;
Zhi, Chunyi ;
Bando, Yoshio ;
Golberg, Dmitri .
MATERIALS TODAY, 2012, 15 (06) :256-265