Theoretical study of the adsorption of bromobenzene and aniline on Cu2O(1Â 1Â 0):CuO and Cu2O(1Â 1Â 1):CuO surfaces

•The role of dispersion in the adsorption of bromobenzene and aniline on Cu2O surfaces is analyzed.•On (1 1 0):CuO the bonding is dominated by the dispersion interactions.•On (1 1 1) is a balance between chemical and dispersion interactions and surface strain energies.

Calculations of adsorption energies of bromobenzene and aniline on Cu2O(1 1 0):CuO and (1 1 1):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 (1 1 0):CuO the dispersion forces are the dominant interactions, while on (1 1 1):CuO surface, the molecules chemisorb stronger and the dispersion forces contribute less to the total adsorption energy. In comparison with (1 1 0), the (1 1 1):CuO surface strongly distort after adsorption, which contributes as well to the total adsorption energy.

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