Tuning the Hematite (110) Surface Properties To Enhance Its Efficiency in Photoelectrochemistry

• DOI: 10.1021/acs.jpcc.8b10872
• Publication Date: 2019-02-13T20:36:22Z
• Authors: Agata Podsiadły-P...; Ionut Tranca; Bartłomiej M. Szyja
• Keywords: Photoelectrochemistry

We present the analysis of role substitutional doping on electronic structure Fe2O3 (hematite) (110) surface. The presence a heteroatom in different crystallographic positions surface layer hematite influences band structure—additional donor or acceptor states appear gap depending type and charge heteroatom. modifications play altering absorption coefficient, however to minor extent visible-light range. On other hand, all investigated substitutions seem advantageous for oxygen evolution reaction, as this vacuum potential is located inside gap. Additionally, differences partial charges binding energy suggest that substitution site can preferential reaction intermediates.