Placement of cations in NaX faujasite-type zeolite using (N, V, T) Monte Carlo simulations

被引:28
作者
Mellot-Draznieks, C
Buttefey, S
Boutin, A
Fuchs, AH
机构
[1] Univ Versailles, Inst Lavoisier, CNRS, UMR 8637, F-78035 Versailles, France
[2] Univ Paris 11, Chim Phys Lab, CNRS, UMR 8000, F-91405 Orsay, France
关键词
D O I
10.1039/b103808g
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The cation distribution in dehydrated NaX was predicted using appropriate interatomic potentials and (N, V, T) simulations, considering the cations as 'guest' particles and the framework as a 'host'; the simulations not only yield the expected different types of sites, but also highlight the cooperative placement of supercage cations which results essentially from electrostatic interactions between the cations.
引用
收藏
页码:2200 / 2201
页数:2
相关论文
共 22 条
[1]  
BUTTEFEY S, UNPUB J PHYS CHEM
[2]  
BUTTEFEY S, UNPUB MOL SIMUL
[3]  
Catlow C.R.A., 1997, Computer Modelling in Inorganic Crystallography
[4]   Characterisation of sodium cations in dehydrated zeolite NaX by Na-23 NMR spectroscopy [J].
Feuerstein, M ;
Hunger, M ;
Engelhardt, G ;
Amoureux, JP .
SOLID STATE NUCLEAR MAGNETIC RESONANCE, 1996, 7 (02) :95-103
[5]   Characterization of Li cations in zeolite LiX by solid-state NMR spectroscopy and neutron diffraction [J].
Feuerstein, M ;
Lobo, RF .
CHEMISTRY OF MATERIALS, 1998, 10 (08) :2197-2204
[6]   Influence of oxygen and nitrogen on 7Li MAS NMR spectra of zeolite LiX-1.0 [J].
Feuerstein, M ;
Lobo, RF .
CHEMICAL COMMUNICATIONS, 1998, (16) :1647-1648
[7]   LOCALIZATION OF BENZENE IN SODIUM-Y ZEOLITE BY POWDER NEUTRON-DIFFRACTION [J].
FITCH, AN ;
JOBIC, H ;
RENOUPREZ, A .
JOURNAL OF PHYSICAL CHEMISTRY, 1986, 90 (07) :1311-1318
[8]   Computational modeling of the nonframework cation location and distribution in microporous titanosilicate ETS-10 [J].
Grillo, ME ;
Carrazza, J .
JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (30) :12261-12264
[9]   New force field for Na cations in faujasite-type zeolites [J].
Jaramillo, E ;
Auerbach, SM .
JOURNAL OF PHYSICAL CHEMISTRY B, 1999, 103 (44) :9589-9594
[10]   Characterization of extra-framework cation positions in zeolites NaX and NaY with very fast 23Na MAS and multiple quantum MAS NMR spectroscopy [J].
Lim, KH ;
Grey, CP .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2000, 122 (40) :9768-9780