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Download fileHybrid Functional Study of the Electro-oxidation of Water on Pristine and Defective Hematite (0001)
journal contribution
posted on 2019-01-14, 00:00 authored by Richard Baochang Wang, Anders HellmanIn
this study, water oxidation on both pristine and hematite containing
oxygen vacancies was investigated using hybrid functional methods.
The onset potentials for R–Fe–Fe–(OH)3 and R–Fe–Fe–O3 surface terminations
were determined. It is found that oxygen vacancy stabilizes O adsorption
on both terminations. The electronic structure was studied in order
to explain the obtained reaction energy landscape. The density of
states (DOS), projected density of states (PDOS), and the projected
Crystal Orbital Hamilton Population (pCOHP) of the bond between the
O and surface Fe atom of both terminations were plotted in order to
explain the stabilization caused by oxygen vacancy. The pCOHP plot
clearly illustrates a change in bond strength and provides a direct
explanation for the stabilization. The results show that the presence
of subsurface oxygen vacancies increase the overpotential for electro-oxidation
of water and that the lowest overpotential is found on oxygen-terminated
hematite.