Adsorption energy distribution from the Aranovich-Donohue lattice density functional theory

Kowalczyk, P, Tanaka, H, Kanoh, H and Kaneko, K 2004, 'Adsorption energy distribution from the Aranovich-Donohue lattice density functional theory', Langmuir, vol. 20, no. 6, pp. 2324-2332.


Document type: Journal Article
Collection: Journal Articles

Title Adsorption energy distribution from the Aranovich-Donohue lattice density functional theory
Author(s) Kowalczyk, P
Tanaka, H
Kanoh, H
Kaneko, K
Year 2004
Journal name Langmuir
Volume number 20
Issue number 6
Start page 2324
End page 2332
Total pages 9
Publisher American Chemical Society
Abstract We propose a new methodology projected for the estimation of the adsorption energy distribution from the monolayer part of a single nitrogen adsorption isotherm determined at 77 K based on the lattice density functional theory (DFT) via the Aranovich-Donohue formalism. At first sight, the presented approach is computationally more difficult than a classical one. However, it is more flexible and comprehensible. Next, we developed a numerical program and used it for the estimation of the adsorption energy distribution from the experimental data on carbon black samples. The main nitrogen molecule-carbon black surface interaction energy can be estimated as ≈7-8 kJ/mol, but the heterogeneity of the investigated materials differs significantly. Furthermore, we compare the results obtained from the lattice DFT via the Aranovich-Donohue formalism with the solution of the integral equation with the kernel represented by the classical monolayer localized Fowler-Guggenheim isotherm equation. The similarity between these two independent approaches is observed. The proposed methodology can be used for the investigation of the energetic heterogeneity of not only the carbonaceous materials but also the other "flat-surfaced" solids.
Subject Physical Chemistry not elsewhere classified
DOI - identifier 10.1021/la035748k
ISSN 0743-7463
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