First-Principles Study of Photoinduced Water-Splitting on Fe2O3
Artikel i vetenskaplig tidskrift, 2011

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.

alpha-fe2o3(0001)

basis-set

total-energy calculations

hematite

oxide

h2o adsorption

hydrogen

metals

0001

surface

augmented-wave method

Författare

Anders Hellman

Chalmers, Teknisk fysik, Kemisk fysik

Kompetenscentrum katalys (KCK)

R. G. S. Pala

Indian Institute of Technology, Kanpur

Journal of Physical Chemistry C

1932-7447 (ISSN) 1932-7455 (eISSN)

Vol. 115 26 12901-12907

Styrkeområden

Nanovetenskap och nanoteknik

Energi

Materialvetenskap

Ämneskategorier

Fysik

Kemi

DOI

10.1021/jp200751j