Nanopore structure and sorption properties of Cu-BTC metal-organic framework

被引：351

作者：

Vishnyakov, A

Ravikovitch, PI

Neimark, AV

Bulow, M

Wang, QM

机构：

[1] TRI Princeton, Ctr Modeling & Characterizat Nanoporous Mat, Princeton, NJ 08542 USA

[2] BOC Proc Gas Solut Technol, Murray Hill, NJ 07974 USA

[3] BOC Edwards Corporate, Technol Grp, Murray Hill, NJ 07974 USA

来源：

NANO LETTERS | 2003年 / 3卷 / 06期

关键词：

D O I：

10.1021/nl0341281

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Grand canonical Monte Carlo simulations in conjunction with high-resolution low-pressure argon adsorption experiments were employed to study adsorption mechanisms on the copper(II) benzene-1,3,5-tricarboxylate metal-organic framework (Cu-BTC). We constructed a molecular structural model of Cu-BTC. The pore network of Cu-BTC has a simple cubic symmetry. It consists of main channels of a square cross-section of ca. 0.9 nm diameter and tetrahedral side pockets of ca. 0.5 nm, which are connected to the main channels by triangular windows of ca. 0.35 nm diameter. Using a parameterized united-atom force field, we have determined the preferential adsorption sites and the sequence of adsorption mechanisms from a gradual filling of the side pockets to a stepwise adsorption and condensation in the main channels. The simulation results agree quantitatively with the experimental isotherm of argon up to almost complete filling of the pore network.

引用

页码：713 / 718

页数：6

共 34 条

[1] THE ARCHETYPE FOR A NEW CLASS OF SIMPLE EXTENDED 3D HONEYCOMB FRAMEWORKS - THE SYNTHESIS AND X-RAY CRYSTAL-STRUCTURES OF CD(CN)5/3(OH)1/3.1/3(C6H12N4), CD(CN)2.1/3(C6H12N4), AND CD(CN)2.2/3H2O.TBUOH (C6H12N4 = HEXAMETHYLENETETRAMINE) REVEALING 2 TOPOLOGICALLY EQUIVALENT BUT GEOMETRICALLY DIFFERENT FRAMEWORKS
ABRAHAMS, BF
HOSKINS, BF
LIU, JP
ROBSON, R
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (08) : 3045 - 3051
[2] *ACC INC, 2000, CER
[3] Tailored porous materials
Barton, TJ
Bull, LM
Klemperer, WG
Loy, DA
McEnaney, B
Misono, M
Monson, PA
Pez, G
Scherer, GW
Vartuli, JC
Yaghi, OM
[J]. CHEMISTRY OF MATERIALS, 1999, 11 (10) : 2633 - 2656
[4] Batten SR, 1998, ANGEW CHEM INT EDIT, V37, P1460, DOI 10.1002/(SICI)1521-3773(19980619)37:11<1460::AID-ANIE1460>3.0.CO
[5] 2-Z
[6] Adsorption equilibria of methane and tetrafluoromethane and their binary mixtures on silicalite
Buss, E
Heuchel, M
[J]. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1997, 93 (08): : 1621 - 1628
[7] Cation distribution in faujasite-type zeolites: A test of semi-empirical force fields for Na cations
Buttefey, S
Boutin, A
Fuchs, AH
[J]. MOLECULAR SIMULATION, 2002, 28 (12) : 1049 - 1062
[8] A chemically functionalizable nanoporous material [Cu3(TMA)2(H2O)3]n
Chui, SSY
Lo, SMF
Charmant, JPH
Orpen, AG
Williams, ID
[J]. SCIENCE, 1999, 283 (5405) : 1148 - 1150
[9] Flexible sorption and transformation behavior in a microporous metal-organic framework
Cussen, EJ
Claridge, JB
Rosseinsky, MJ
Kepert, CJ
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2002, 124 (32) : 9574 - 9581
[10] Cu2[o-Br-C6H3(CO2)2]2(H2O)2•(DMF)8(H2O)2:: A framework deliberately designed to have the NbO structure type
Eddaoudi, M
Kim, J
O'Keeffe, M
Yaghi, OM
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2002, 124 (03) : 376 - 377

← 1 2 3 4 →