Issue 24, 2010
From the journal:

Physical Chemistry Chemical Physics

DFT/CC investigation of physical adsorption on a graphite (0001) surface†

Miroslav Rubeš,a   Jiří Kysilka,a   Petr Nachtigallb  and  Ota Bludský*a  

* Corresponding authors

a Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, and Center for Biomolecules and Complex Molecular Systems, Flemingovo nám. 2, CZ-16610 Prague, Czech Republic
E-mail: ota.bludsky@uochb.cas.cz
Fax: +420-220410320
Tel: +420-220410324

b Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University in Prague, Albertov 6, 128 43 Prague 2, Czech Republic

Abstract

The physical adsorption of molecules (C2H2, C2H4, C2H6, C6H6, CH4, H2, H2O, N2, NH3, CO, CO2, Ar) on a graphite substrate has been investigated at the DFT/CC level of theory. The calculated DFT/CC interaction energies were compared with the available experimental data at the zero coverage limit. The differences between the DFT/CC results and experiment are within a few tenths of kJ mol−1 for the most accurate experimental estimates (Ar, H2, N2, CH4) and within 1–2 kJ mol−1 for the other systems (C2H2, C2H4, C2H6, C6H6, CO, CO2). For water–graphite and ammonia–graphite complexes, DFT/CC predicts interaction energies of 13 kJ mol−1 in good accord with the DF-DFT-SAPT and DFT-D calculations. The relevance of the results obtained with the coronene model for the description of the physisorption on graphite surface was also studied.

Graphical abstract: DFT/CC investigation of physical adsorption on a graphite (0001) surface

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Article information

DOI
https://doi.org/10.1039/C001155J
Article type
Paper
Submitted
19 Jan 2010
Accepted
31 Mar 2010
First published
28 Apr 2010

Phys. Chem. Chem. Phys., 2010,12, 6438-6444

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DFT/CC investigation of physical adsorption on a graphite (0001) surface

M. Rubeš, J. Kysilka, P. Nachtigall and O. Bludský, Phys. Chem. Chem. Phys., 2010, 12, 6438 DOI: 10.1039/C001155J

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