Počet záznamů: 1

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

  1. 1.
    0351835 - UOCHB-X 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
    Grant CEP: GA ČR GAP208/10/0725; GA MŠk 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