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

被引：147
|
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
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