Non-innocent Dissociation of H2O on GaP(110): Implications for Electrochemical Reduction of CO2

The structural and electronic properties of the GaP(110)/H2O interface have been investigated by first-principles density functional theory calculations. Our results suggest that hydride like H atoms are present on the surface as a consequence of the dissociation of water in contact with the GaP surface. This feature opens up a new feasible reduction pathway for CO2 where the GaP(110) surface is the electrochemically active entity.