Gate Opening, Diffusion, and Adsorption of CO2 and N2 Mixtures in ZIF-8

被引：43

作者：

Chokbunpiam, T. ^{[1
]}

Fritzsche, S. ^{[2
,3
]}

Chmelik, C. ^{[4
]}

Caro, J. ^{[5
]}

Janke, W. ^{[3
]}

Hannongbua, S. ^{[2
]}

机构：

[1] Ramkhamhang Univ, Dept Chem, Fac Sci, Bangkok 10240, Thailand

[2] Chulalongkorn Univ, Dept Chem, Fac Sci, Computat Chem Unit Cell, Bangkok 10330, Thailand

[3] Univ Leipzig, Fac Phys & Geosci, Inst Theoret Phys, Postfach 100920, D-04009 Leipzig, Germany

[4] Univ Leipzig, Fac Phys & Geosci, Inst Expt Phys 1, Postfach 100920, D-04009 Leipzig, Germany

[5] Leibniz Univ Hannover, Inst Phys Chem & Electrochem, Callinstr 3-3A, D-30167 Hannover, Germany

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2016年 / 120卷 / 41期

关键词：

ZEOLITIC IMIDAZOLATE FRAMEWORK-8; MOLECULAR-DYNAMICS SIMULATIONS; CARBON-DIOXIDE; FORCE-FIELD; FLEXIBILITY; SEPARATION; MEMBRANES; ETHANE; CH4; HYDROCARBONS;

D O I：

10.1021/acs.jpcc.6b05506

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Diffusion and adsorption of CO2/N-2 mixtures in the zeolitic imidazolate framework ZIF-8 are investigated by molecular dynamics (MD) and Gibbs ensemble Monte Carlo (GEMC) simulations. Structural changes called "gate opening" could be found for the adsorbed single-component gases and for the mixture. The gate opening appears for the mixture at a total number of guest molecules per cavity between that for the pure CO2 and that for the pure N-2 but closer to that of N-2 which is lower. Due to the stronger dependence of CO2 adsorption upon the temperature in comparison with N-2, the adsorption selectivity is predicted to be higher at lower temperatures, which is in accordance with experimental findings.

引用

页码：23458 / 23468

页数：11

共 50 条

[21] Molecular simulation of CO2, N2 and CH4 adsorption and separation in ZIF-78 and ZIF-79
Li, Bo
Wei, Shihao
Chen, Liang
[J]. MOLECULAR SIMULATION, 2011, 37 (13) : 1131 - 1142
[22] Enhancing CO2 adsorption capacity of ZIF-8 by synergetic effect of high pressure and temperature
Jiang, Shan
Liu, Jingyan
Guan, Jiwen
Du, Xin
Chen, Shoushun
Song, Yang
Huang, Yining
[J]. SCIENTIFIC REPORTS, 2023, 13 (01)
[23] Improved CO2/N2 separation performance of Pebax composite membrane containing polyethyleneimine functionalized ZIF-8
Jiao, Chengli
Li, Zedong
Li, Xinxin
Wu, Mian
Jiang, Heqing
[J]. SEPARATION AND PURIFICATION TECHNOLOGY, 2021, 259
[24] Adsorption and Diffusion of Small Alcohols in Zeolitic Imidazolate Frameworks ZIF-8 and ZIF-90
Gee, Jason A.
Chung, Jaeyub
Nair, Sankar
Sholl, David S.
[J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2013, 117 (06) : 3169 - 3176
[25] ZIF-8/styrene-IL polymerization hollow fiber membrane for improved CO2/N2 separation
Lai, Wen-Hsiung
Wang, David K.
Wey, Ming-Yen
Tseng, Hui-Hsin
[J]. JOURNAL OF CLEANER PRODUCTION, 2022, 372
[26] Biocompatible ammonium-based ionic liquids/ZIF-8 composites for CO2/CH4 and CO2/N2 separations
Ferreira, Tiago J.
de Moura, Beatriz A.
Esteves, Laura M.
Reis, Patricia M.
Esperanca, Jose M. S. S.
Esteves, Isabel A. A. C.
[J]. SUSTAINABLE MATERIALS AND TECHNOLOGIES, 2023, 35
[27] A comparative study of CO2, CH4 and N2 adsorption in ZIF-8, Zeolite-13X and BPL activated carbon
McEwen, Joe
Hayman, Jim-Dario
Yazaydin, A. Ozgur
[J]. CHEMICAL PHYSICS, 2013, 412 : 72 - 76
[28] In Situ Measurement of CO2 and H2O Adsorption by ZIF-8 Films
Tian, Fangyuan
Mosier, Amber M.
Park, Aileen
Webster, Elizabeth R.
Cerro, Andrew M.
Shine, Ryan S.
Benz, Lauren
[J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2015, 119 (27) : 15248 - 15253
[29] Adsorption and Diffusion of N2 and CO2 and Their Mixture on Silica Gel
Goyal, Prerna
Purdue, Mark J.
Farooq, Shamsuzzaman
[J]. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2019, 58 (42) : 19611 - 19622
[30] The effect of adsorbent shaping on the equilibrium and kinetic CO2 adsorption properties of ZIF-8
Nedoma, Marek
Azzan, Hassan
Yio, Marcus
Danaci, David
Itskou, Ioanna
Kia, Alalea
Pini, Ronny
Petit, Camille
[J]. MICROPOROUS AND MESOPOROUS MATERIALS, 2024, 380

← 1 2 3 4 5 →