OF26 First principle study of photoinduced water-splitting on Fe2O3

Tuesday, June 7, 2011: 2:10 PM
Ambassador Ballroom 3 (Detroit Marriott Hotel at the Renaissance Center )
Raj Pala, Department of Chemical Engineering,, Indian Institute of Technology, Kanpur, India and Anders Hellman Sr., Competence Centre for Catalysis and Applied Physics, Chalmers University of Technology, Göteborg, Sweden
Photo-induced water-splitting on hematite is investigated by first-principles calculations. Our results show that (i) under relevant photoelectrochemicalconditions only O3-Fe-O3-R and O3-R are stable and that (ii) the water-oxidation is only allowed on (HO)3-Fe-H3O3-R, (HO)3-Fe-O3-R, O3-Fe-O3-R from thermodynamic considerations.

Extended Abstracts: