A computational study of CO2, N2, and CH4 adsorption in zeolites

被引：151
作者：
Garcia-Perez, E.
Parra, J. B.
Ania, C. O.
Garcia-Sanchez, A.
Van Baten, J. M.
Krishna, R.
Dubbeldam, D.
Calero, S.
机构：
[1] Univ Pablo Olavide, Dept Phys Chem & Nat Syst, E-41013 Seville, Spain
[2] CSIC, Inst Nacl Carbon, Energy & Environm Dept, E-33080 Oviedo, Spain
[3] Univ Amsterdam, Vant Hoff Inst Mol Sci, NL-1018 WV Amsterdam, Netherlands
[4] Northwestern Univ, Dept Biol & Chem Engn, Evanston, IL 60208 USA
来源：
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY | 2007年 / 13卷 / 5-6期
基金：
美国国家科学基金会;
关键词：
adsorption isotherms; zeolites; separations; carbon dioxide; methane; nitrogen;
D O I：
10.1007/s10450-007-9039-z
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：
The adsorption properties of CO2, N-2 and CH4 in all-silica zeolites were studied using molecular simulations. Adsorption isotherms for single components in MFI were both measured and computed showing good agreement. In addition simulations in other all silica structures were performed for a wide range of pressures and temperatures and for single components as well as binary and ternary mixtures with varying bulk compositions. The adsorption selectivity was analyzed for mixtures with bulk composition of 50:50 CO2/CH4, 50:50 CO2/N-2, 10:90 CO2/N-2 and 5:90:5 CO2/N-2/CH4 in MFI, MOR, ISV, ITE, CHA and DDR showing high selectivity of adsorption of CO2 over N-2 and CH4 that varies with the type of crystal and with the mixture bulk composition.
引用
收藏
页码：469 / 476
页数：8
相关论文
共 50 条
[1]   Storage and separation of CO2 and CH4 in silicalite, C168 schwarzite, and IRMOF-1:: A comparative study from monte carlo simulation [J].
Babarao, Ravichandar ;
Hu, Zhongqiao ;
Jiang, Jianwen ;
Chempath, Shaji ;
Sandler, Stanley I. .
LANGMUIR, 2007, 23 (02) :659-666
[2]  
BAERLOCHER C, 2001, ATALS ZEOLITE STRUCT
[3]   Separation of CO2/N2 mixtures using MFI-type zeolite membranes [J].
Bernal, MP ;
Coronas, J ;
Menéndez, M ;
Santamaría, J .
AICHE JOURNAL, 2004, 50 (01) :127-135
[4]   MOLECULAR STATISTICAL CALCULATION OF THERMODYNAMIC ADSORPTION CHARACTERISTICS OF ZEOLITES USING ATOM-ATOM APPROXIMATION .1. ADSORPTION OF METHANE BY ZEOLITE NAX [J].
BEZUS, AG ;
KISELEV, AV ;
LOPATKIN, AA ;
DU, PQ .
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1978, 74 :367-379
[5]   Methylene blue encapsulated in silica-based mesophases:: characterisation and electrochemical activity [J].
Bodoardo, S ;
Borello, L ;
Fiorilli, S ;
Garrone, E ;
Onida, B ;
Areán, CO ;
Penazzi, N ;
Palomino, GT .
MICROPOROUS AND MESOPOROUS MATERIALS, 2005, 79 (1-3) :275-281
[6]  
Breck D.W, 1974, ZEOLITE MOL SIEVES
[7]   Understanding the role of sodium during adsorption: A force field for alkanes in sodium-exchanged faujasites [J].
Calero, S ;
Dubbeldam, D ;
Krishna, R ;
Smit, B ;
Vlugt, TJH ;
Denayer, JFM ;
Martens, JA ;
Maesen, TLM .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2004, 126 (36) :11377-11386
[8]   Adsorption of methane, ethane, ethylene, and carbon dioxide on silicalite-I [J].
Choudhary, VR ;
Mayadevi, S .
ZEOLITES, 1996, 17 (5-6) :501-507
[9]   Adsorption equilibrium of carbon dioxide, methane and nitrogen onto Na- and H-mordenite at high pressures [J].
Delgado, JA ;
Uguina, MA ;
Gómez, JM ;
Ortega, L .
SEPARATION AND PURIFICATION TECHNOLOGY, 2006, 48 (03) :223-228
[10]   United atom force field for alkanes in nanoporous materials [J].
Dubbeldam, D ;
Calero, S ;
Vlugt, TJH ;
Krishna, R ;
Maesen, TLM ;
Smit, B .
JOURNAL OF PHYSICAL CHEMISTRY B, 2004, 108 (33) :12301-12313
12345