Periodic density functional study on adsorption properties of organic molecules on clean Al (111) surface

Abstract

The knowledge of the details of an interaction between the metal surface and organic compounds is important in various fields such as catalysis, lubrication, electron chemistry, and so on. As for the lubrication process, the metal–molecule interaction plays an important role in the formation of a protective film on the metal surface. In the present study, the first principle density functional theory (DFT) calculations have been carried out in order to investigate the adsorption properties of various organic molecules on the clean Al surfaces. We have calculated the adsorption energies for methanol, ethylene, ketone, and dimethyl ether molecules, which are widely used in the lubrication field. It has been found that the calculated adsorption energies are in a good agreement with the experimental data. The adsorption energy order of the organic compounds can be presented as follows: methanol>ketone>dimethyl ether>ethylene.