Density functional theory predictions of adsorption isotherms with hysteresis loops

Adsorption equilibrium is calculated for slit-like pores of various sizes using lattice density functional theory (LDFT). It is shown that LDFT can predict adsorption isotherms with hysteresis loops and that different types of hysteresis loops can be obtained by varying energies of adsorbate–adsorba...

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Bibliographic Details
Published in:Colloids and surfaces. A, Physicochemical and engineering aspects Physicochemical and engineering aspects, 2002-07, Vol.206 (1), p.313-320
Main Authors: Sangwichien, C, Aranovich, G.L, Donohue, M.D
Format: Article
Language:English
Subjects:
Adsorption isotherms
Density functional theory
Hysteresis loops
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Summary:Adsorption equilibrium is calculated for slit-like pores of various sizes using lattice density functional theory (LDFT). It is shown that LDFT can predict adsorption isotherms with hysteresis loops and that different types of hysteresis loops can be obtained by varying energies of adsorbate–adsorbate and adsorbate–adsorbent interactions for different widths and lengths of slit-like pores. LDFT also predicts hysteresis loops with multiple steps. Though such behavior has not been part of the characterization of isotherms with hysteresis loops, there are experimental data that exhibit steps within hysteresis loops.
ISSN:0927-7757
1873-4359
DOI:10.1016/S0927-7757(02)00048-1