Non-innocent dissociation of H 2O on GaP(110): Implications for electrochemical reduction of CO 2

Ana B. Muñoz-García; Emily A. Carter

doi:10.1021/ja3063106

Non-innocent dissociation of H ₂O on GaP(110): Implications for electrochemical reduction of CO ₂

Ana B. Muñoz-García, Emily A. Carter

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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.

Original language	English (US)
Pages (from-to)	13600-13603
Number of pages	4
Journal	Journal of the American Chemical Society
Volume	134
Issue number	33
DOIs	https://doi.org/10.1021/ja3063106
State	Published - Aug 22 2012

All Science Journal Classification (ASJC) codes

General Chemistry
Biochemistry
Catalysis
Colloid and Surface Chemistry

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10.1021/ja3063106

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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.",

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AB - 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.

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Non-innocent dissociation of H ₂O on GaP(110): Implications for electrochemical reduction of CO ₂

Abstract

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