Density Functional Theory Model of Adsorption Deformation

Molecules adsorbed in pores cause elastic deformations of the solid matrix leading to either contraction or swelling of the material. Although experimental manifestation of adsorption-induced deformation in clays, coals, carbons, silicas, and other materials has been known for a long time, a rigorou...

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Bibliographic Details
Published in:Langmuir 2006-12, Vol.22 (26), p.10864-10868
Main Authors: Ravikovitch, Peter I, Neimark, Alexander V
Format: Article
Language:English
Subjects:
Chemistry
Colloidal state and disperse state
Exact sciences and technology
General and physical chemistry
Ion-exchange
Porous materials
Surface physical chemistry
Zeolites: preparations and properties
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Summary:Molecules adsorbed in pores cause elastic deformations of the solid matrix leading to either contraction or swelling of the material. Although experimental manifestation of adsorption-induced deformation in clays, coals, carbons, silicas, and other materials has been known for a long time, a rigorous theoretical description of this phenomenon is lacking. We report the nonlocal density functional theory (NLDFT) calculations that reproduce almost quantitatively the adsorption and strain isotherms of Kr and Xe on zeolite X. This system exhibits characteristic contraction at low vapor pressures and swelling at high vapor pressures. We show that the experimentally observed changes in the adsorbent volume are proportional to the solvation (disjoining) pressure caused by the adsorption stress exerted on the pore walls. The proposed NLDFT model can be used for the interpretation of adsorption measurements in micro- and mesoporous materials and for the characterization of their mechanical properties.
ISSN:0743-7463
1520-5827
DOI:10.1021/la061092u