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.
Non-innocent dissociation of H2O on GaP(110): Implications for electrochemical reduction of CO2 / MUNOZ GARCIA, ANA BELEN; Emily A., Carter. - In: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. - ISSN 0002-7863. - 134:33(2012), pp. 13600-13603. [10.1021/ja3063106]
Non-innocent dissociation of H2O on GaP(110): Implications for electrochemical reduction of CO2
MUNOZ GARCIA, ANA BELEN;
2012
Abstract
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
