Insight into the adsorption and dissociation of water over different CuO(111) surfaces: The effect of surface structures

- OH species is the main product of H2O dissociation on CuO(111) surface.
- The presence of hydrogen (produced from H2O dissociation) is in favor of OH dissociation.
- OH species fails to dissociate into H and O on the stoichiometric CuO(111) surface.
- Oxygen-vacancy surface is favorable for H2O dissociation than the stoichiometric surface.
- Oxygen-rich surface is the most favorable for H2O dissociation than other two surfaces.