Grand Canonical Monte Carlo simulations have explained the breathing of a metal-organic framework upon CO(2) adsorption, first suggested by microcalorimetry.
P. Harlick, F. Tezel (2004)
An experimental adsorbent screening study for CO2 removal from N2Microporous and Mesoporous Materials, 76
G. Férey, C. Mellot‐Draznieks, C. Serre, F. Millange (2005)
Crystallized frameworks with giant pores: are there limits to the possible?Accounts of chemical research, 38 4
Xuebo Zhao, B. Xiao, A. Fletcher, K. Thomas, D. Bradshaw, M. Rosseinsky (2004)
Hysteretic Adsorption and Desorption of Hydrogen by Nanoporous Metal-Organic FrameworksScience, 306
N. Ramsahye, G. Maurin, S. Bourrelly, P. Llewellyn, T. Loiseau, G. Férey (2007)
Charge distribution in metal organic framework materials: transferability to a preliminary molecular simulation study of the CO(2) adsorption in the MIL-53 (Al) system.Physical chemistry chemical physics : PCCP, 9 9
T. Loiseau, C. Serre, C. Huguenard, G. Fink, F. Taulelle, M. Henry, T. Bataille, G. Férey (2004)
A rationale for the large breathing of the porous aluminum terephthalate (MIL-53) upon hydration.Chemistry, 10 6
O. Yaghi, M. O'Keeffe, N. Ockwig, H. Chae, M. Eddaoudi, Jaheon Kim (2003)
Reticular synthesis and the design of new materialsNature, 423
E. Kikkinides, Ralph Yang, S. Cho (1993)
Concentration and recovery of carbon dioxide from flue gas by pressure swing adsorptionIndustrial & Engineering Chemistry Research, 32
S. Bourrelly, P. Llewellyn, C. Serre, F. Millange, T. Loiseau, G. Férey (2005)
Different adsorption behaviors of methane and carbon dioxide in the isotypic nanoporous metal terephthalates MIL-53 and MIL-47.Journal of the American Chemical Society, 127 39
R. Kikuchi (2003)
CO2 Recovery and Reuse in the Energy Sector, Energy Resource Development and Others: Economic and Technical Evaluation of Large-Scale Co2 RecyclingEnergy & Environment, 14
Jun-Wei Shen, K. Domański, O. Kitao, K. Nakanishi (1995)
Computer simulation on supercritical carbon dioxide fluid a potential model for the benzene-carbon dioxide system from ab initio calculationsFluid Phase Equilibria, 104
A. Sudik, Andrew Millward, N. Ockwig, A. Côté, Jaheon Kim, O. Yaghi (2005)
Design, synthesis, structure, and gas (N2, Ar, CO2, CH4, and H2) sorption properties of porous metal-organic tetrahedral and heterocuboidal polyhedra.Journal of the American Chemical Society, 127 19
J. Rowsell, O. Yaghi (2006)
Effects of functionalization, catenation, and variation of the metal oxide and organic linking units on the low-pressure hydrogen adsorption properties of metal-organic frameworks.Journal of the American Chemical Society, 128 4
A. Skoulidas, D. Sholl (2005)
Self-diffusion and transport diffusion of light gases in metal-organic framework materials assessed using molecular dynamics simulations.The journal of physical chemistry. B, 109 33
G. Férey, M. Latroche, C. Serre, F. Millange, T. Loiseau, A. Percheron-Guégan (2003)
Hydrogen adsorption in the nanoporous metal-benzenedicarboxylate M(OH)(O2C-C6H4-CO2) (M = Al3+, Cr3+), MIL-53.Chemical communications, 24
Tim Mueller, G. Ceder (2005)
A density functional theory study of hydrogen adsorption in MOF-5.The journal of physical chemistry. B, 109 38
Qingyuan Yang, Chongli Zhong (2005)
Molecular simulation of adsorption and diffusion of hydrogen in metal-organic frameworks.The journal of physical chemistry. B, 109 24
H. Frost, Tina Düren, R. Snurr (2006)
Effects of surface area, free volume, and heat of adsorption on hydrogen uptake in metal-organic frameworks.The journal of physical chemistry. B, 110 19
R. Snurr, A. Bell, D. Theodorou (1993)
Prediction of adsorption of aromatic hydrocarbons in silicalite from grand canonical Monte Carlo simulations with biased insertionsThe Journal of Physical Chemistry, 97
G. Maurin, P. Llewellyn, R. Bell (2005)
Adsorption mechanism of carbon dioxide in faujasites: grand canonical monte carlo simulations and microcalorimetry measurements.The journal of physical chemistry. B, 109 33
K. Barthelet, J. Marrot, D. Riou, G. Férey (2002)
A breathing hybrid organic-inorganic solid with very large pores and high magnetic characteristics.Angewandte Chemie, 41 2
C. Serre, F. Millange, Christelle Thouvenot, M. Nogués, Gérard Marsolier, D. Louër, G. Férey (2002)
Very Large Breathing Effect in the First Nanoporous Chromium(III)-Based Solids: MIL-53 or CrIII(OH)·{O2C−C6H4−CO2}·{HO2C−C6H4−CO2H}x·H2OyJournal of the American Chemical Society, 124
Grand Canonical Monte Carlo simulations have explained the breathing of a metal-organic framework upon CO(2) adsorption, first suggested by microcalorimetry.
Chemical Communications – Pubmed
Published: Oct 1, 2007
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