Number of the records: 1
DFT/CC investigation of physical adsorption on a graphite (0001) surface
- 1.
SYSNO ASEP 0351835 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title DFT/CC investigation of physical adsorption on a graphite (0001) surface Author(s) Rubeš, Miroslav (UOCHB-X) RID, ORCID
Kysilka, Jiří (UOCHB-X)
Nachtigall, P. (CZ)
Bludský, Ota (UOCHB-X) RID, ORCIDNumber of authors 4 Source Title Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 12, č. 24 (2010), s. 6438-6444Number of pages 7 s. Language eng - English Country GB - United Kingdom Keywords potential-energy surfaces ; long-range ; water ; benzene ; desorption Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GAP208/10/0725 GA ČR - Czech Science Foundation (CSF) LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000278588500018 DOI 10.1039/c001155j Annotation 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 mol1 for the most accurate experimental estimates (Ar, H2, N2, CH4) and within 1–2 kJ mol1 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 mol1 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. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2011
Number of the records: 1