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

0351835 - ÚOCHB 2011 RIV GB eng J - Článek v odborném periodiku
Rubeš, Miroslav - Kysilka, Jiří - Nachtigall, P. - Bludský, Ota
DFT/CC investigation of physical adsorption on a graphite (0001) surface.
Physical Chemistry Chemical Physics. Roč. 12, č. 24 (2010), s. 6438-6444. ISSN 1463-9076. E-ISSN 1463-9084
Grant CEP: GA ČR GAP208/10/0725; GA MŠMT LC512
Výzkumný záměr: CEZ:AV0Z40550506
Klíčová slova: potential-energy surfaces * long-range * water * benzene * desorption
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 3.454, rok: 2010

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.
Trvalý link: http://hdl.handle.net/11104/0191494