Experimental and ab initio study of the O$_3$ detection at the CuO (111) surface
Résumé
Combining experiments and first-principles calculations, we present in this paper a detailed study of the O$_3$ detection mechanism on the CuO (111) surface. The exchange-correlation functional is treated within both the LDA and the GGA including the spin polarization. In order to better take into account the on-site electronic interactions between $3d$ electrons of Cu atoms a Hubbard term U has to be added in all calculations. We show that the O$_3$ molecule is reduced to a O$_2$ molecule with an enthalpy of reaction of −1.11 eV (−1.15 eV) within LDA+U (GGA+U). Along the reaction path, the O$_3$ molecules are first physisorbed with a large adsorption energy of −1.83 eV (−1.03 eV) and a significant charge transfer from the surface to the molecule. The p-doping strengthening is compared to the electrical response of a CuO based sensor under O$_3$ exposure.
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