CO2 adsorption in alkali cation exchanged Y faujasites:: A quantum chemical study compared to experiments

被引:59
作者
Plant, D. F.
Maurin, G.
Deroche, I.
Gaberova, L.
Llewellyn, P. L.
机构
[1] Univ Montpellier 2, UMR 5617, CNRS, Lab LPMC, F-34095 Montpellier 05, France
[2] Univ Aix Marseille 1, Lab MADIREL, UMR 6121, CNRS,Ctr St Jerome, F-13397 Marseille 20, France
关键词
MONTE-CARLO-SIMULATION; CARBON-DIOXIDE; NEUTRON-DIFFRACTION; ZSM-5; ZEOLITES; LOCALIZATION; WATER; DFT;
D O I
10.1016/j.cplett.2006.05.096
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 Of CO2 in the alkali exchanged Y-faujasite type zeolite (Li+, Na+, K+ and Cs+) has been investigated using density functional theory calculations at the PW91 level. A cluster centered around the SII cation was cut from the periodic faujasite structure including a whole zeolite supercage. The computed geometric parameters of the bare clusters are compared with those of the crystal structure obtained by X-ray or neutron diffraction. The cation-CO2 geometry is then investigated as a function of the nature of the alkali cations. The calculated adsorption enthalpies show a decrease from Li+ to Cs+ and reproduce well experimental values obtained by microcalorimetry measurements. (c) 2006 Elsevier B.V. All rights reserved.
引用
收藏
页码:387 / 392
页数:6
相关论文
共 32 条
[1]  
*ACC INC, 2005, DMOL3 V4 0
[2]   Monte Carlo simulation of single- and binary-component adsorption of CO2, N2, and H2 in zeolite Na-4A [J].
Akten, ED ;
Siriwardane, R ;
Sholl, DS .
ENERGY & FUELS, 2003, 17 (04) :977-983
[3]  
[Anonymous], 2002, CRC HDB CHEM PHYS
[4]   ZEOLITIC CARBON DIOXIDE - ENERGETICS AND EQUILIBRIA IN RELATION TO EXCHANGEABLE CATIONS IN FAUJASITE [J].
BARRER, RM ;
GIBBONS, RM .
TRANSACTIONS OF THE FARADAY SOCIETY, 1965, 61 (509P) :948-&
[5]  
BARRER RM, 1959, P ROY SOC, V464
[6]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652
[7]  
BEZUS AG, 1971, J CHEM SOC F1, V167, P468
[8]   Theoretical investigation of CO interaction with copper sites in zeolites: Periodic DFT and hybrid quantum mechanical/interatomic potential function study [J].
Bludsky, O ;
Silhan, M ;
Nachtigall, P ;
Bucko, T ;
Benco, L ;
Hafner, J .
JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (19) :9631-9638
[9]   Experimental and quantum chemical studies on the adsorption of carbon dioxide on alkali-metal-exchanged ZSM-5 zeolites [J].
Bonelli, B ;
Civalleri, B ;
Fubini, B ;
Ugliengo, P ;
Areán, CO ;
Garrone, E .
JOURNAL OF PHYSICAL CHEMISTRY B, 2000, 104 (47) :10978-10988
[10]  
COE CG, 1992, Patent No. 5813