Jump to main content
Jump to site search


Iron and Oxygen Vacancies at the Hematite Surface: Pristine Case and Chlorine Adatom

Abstract

Defect complexes play critical roles on the dynamics of water molecules on photoelectrochemical devices. For the specific case of hematite (α-Fe2O3), iron and oxygen vacancies are said to mediated the water splitting process through the localization of optically-derived charges. Using first-principles methods based on the Density-Functional Theory we show that both iron and oxygen vacancies can be observed at the surface. For an oxygen-rich environment, usual under wet conditions, the charged iron vacancies should be more frequent. As sea water would be an ideal solvent for this kind of devices, we have also analyzed the effect of the additional chlorine adsorption on this surface. While chlorine adatom kills the charged oxygen vacancies, entering the void sites, it will not react with the iron vacancies, keeping them active during water splitting processes.

Back to tab navigation

Supplementary files

Article information


Submitted
16 Jul 2020
Accepted
12 Oct 2020
First published
13 Oct 2020

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
Article type
Paper

Iron and Oxygen Vacancies at the Hematite Surface: Pristine Case and Chlorine Adatom

R. D. S. Alvim, F. R. Negreiros and G. Dalpian, Phys. Chem. Chem. Phys., 2020, Accepted Manuscript , DOI: 10.1039/D0CP03798B

Social activity

Search articles by author

Spotlight

Advertisements