The structural and electronic properties of the GaP(110)/H 2O 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.
|Original language||English (US)|
|Number of pages||4|
|Journal||Journal of the American Chemical Society|
|State||Published - Aug 22 2012|
All Science Journal Classification (ASJC) codes
- Colloid and Surface Chemistry