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First-Principles Study of Photoinduced Water-Splitting on Fe2O3

Anders Hellman (Institutionen för teknisk fysik, Kemisk fysik ; Kompetenscentrum katalys (KCK)) ; R. G. S. Pala
Journal of Physical Chemistry C (1932-7447). Vol. 115 (2011), 26, p. 12901-12907.
[Artikel, refereegranskad vetenskaplig]

Photoinduced water-splitting on hematite (Fe(2)O(3)) is investigated by first-principles calculations. (HO)(3)-Fe-H(3)O(3)-R, (HO)(3)-Fe-O(3)-R, O(3)-Fe-O(3)-R, (HO)(3)-Fe-R and O(3)-R terminations are considered, where R represents the bulk stacking sequence. The stability under photoelectrochemical conditions and the free energy of all reaction intermediates in a simple one-electron transfer reaction mechanism is calculated and the ability of different surface terminations to function as a photoanode is analyzed. Our results show that (i) under relevant photoelectrochemical conditions only O(3)-Fe-O(3)-R and O(3)-R are stable and that (ii) the water-oxidation is only allowed on (HO)(3)-Fe-H(3)O(3)-R, (HO)(3)-Fe-O(3)-R, O(3)-Fe-O(3)-R from thermodynamic considerations. The results suggest that hematite, as long as the (HO)(3)-Fe-H(3)O(3)-R termination is present under normal conditions, is a promising candidate for the photoanode.

Nyckelord: total-energy calculations, augmented-wave method, h2o adsorption, 0001, surface, basis-set, hematite, alpha-fe2o3(0001), hydrogen, metals, oxide

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Denna post skapades 2011-08-10. Senast ändrad 2015-03-30.
CPL Pubid: 143982


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Institutionen för teknisk fysik, Kemisk fysik (1900-2015)
Kompetenscentrum katalys (KCK)


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