DFT/CC investigation of physical adsorption on a graphite (0001) surface.
The physical adsorption of molecules (C(2)H(2), C(2)H(4), C(2)H(6), C(6)H(6), CH(4), H(2), H(2)O, N(2), NH(3), CO, CO(2), 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, H(2), N(2), CH(4)) and within 1-2 kJ mol(-1) for the other systems (C(2)H(2), C(2)H(4), C(2)H(6), C(6)H(6), CO, CO(2)). 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.
Rubes
Miroslav
M
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.
Kysilka
Jirí
J
Nachtigall
Petr
P
Bludský
Ota
O
D000327:Adsorption; D005740:Gases / Q000737:chemistry; D006108:Graphite / Q000737:chemistry*; D011083:Polycyclic Compounds / Q000737:chemistry; D013499:Surface Properties; D013816:Thermodynamics
D005740:Gases; D011083:Polycyclic Compounds; D006108:Graphite; C012256:coronene