Theoretical study of the adsorption of bromobenzene and aniline on Cu2O(110):CuO and Cu2O(111):CuO surfaces

Calculations of adsorption energies of bromobenzene and aniline on Cu2O(110):CuO and (111):CuO surfaces are of importance in investigations of e.g. C N cross-coupling reactions. The present study, based on the density functional theory (DFT), proves that the van der Waals forces are important components of the total adsorption energies for these systems. On (110):CuO the dispersion forces are the dominant interactions, while on (111):CuO surface, the molecules chemisorb stronger and the dispersion forces contribute less to the total adsorption energy. In comparison with (110), the (111):CuO surface strongly distort after adsorption, which contributes as well to the total adsorption energy. (C) 2014 Elsevier B.V. All rights reserved.