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We perform extensive density-functional theory total-energy calculations and ab-initio molecular dynamics simulations
to evaluate the stability and reactivity of surface oxides and hydroxides of InP(001) for photoelectrochemical
water cleavage. In order to achieve maximal accuracy, our simulations include the full interface between
the semiconductor surface and liquid water. Certain oxide contaminants are found to have a dramatic impact
on the surface reactivity, pointing to the importance of surface oxide and hydroxide intermediates in facilitating
the water-dissociation component of the hydrogen evolution process. Our results are used to relate the chemical
activity of the surface towards water dissociation to the oxygen bond topology. The importance of the
liquid hydrogen-bond network near the interface is discussed, particularly in relation to the generation of local
configurations favorable for dissociative water adsorption on InP(001).
Brandon C. Wood,Tadashi Ogitsu, andEric Schwegler
"Ab initio modeling of water-semiconductor interfaces for direct solar-to-chemical energy conversion", Proc. SPIE 7770, Solar Hydrogen and Nanotechnology V, 77700E (24 August 2010); https://doi.org/10.1117/12.860770
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Brandon C. Wood, Tadashi Ogitsu, Eric Schwegler, "Ab initio modeling of water-semiconductor interfaces for direct solar-to-chemical energy conversion," Proc. SPIE 7770, Solar Hydrogen and Nanotechnology V, 77700E (24 August 2010); https://doi.org/10.1117/12.860770