Issue 24, 2010

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

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 watergraphite and ammoniagraphite 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

Supplementary files

Article information

Article type
Paper
Submitted
19 ene. 2010
Accepted
31 mar. 2010
First published
28 abr. 2010

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

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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements