title: Non-innocent dissociation of H2O on GaP(110): implications for electrochemical reduction of CO2.
abstract: The structural and electronic properties of the GaP(110)/H(2)O 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 CO(2) where the GaP(110) surface is the electrochemically active entity.
authors.affiliation: Department of Chemical Sciences, University of Naples Federico II, Via Cintia, 80126 Naples, Italy.
authors.forename: Ana B
authors.initials: AB
authors.lastname: Muñoz-García
authors.forename: Emily A
authors.initials: EA
authors.lastname: Carter