Orientation Sensitivity of Oxygen Evolution Reaction on Hematite

TitleOrientation Sensitivity of Oxygen Evolution Reaction on Hematite
Publication TypeJournal Article
Year of Publication2016
AuthorsX.Q Zhang, C. Cao, A. Bieberle
JournalJournal of Physical Chemistry C, The
Volume120
Issue50
Pagination28694–28700
Abstract

The sensitivity of the surface orientation on photoelectrochemical water oxidation has recently been reported by experimental studies. However, a detailed theoretical understanding is still missing. Density functional theory + Hubbard U (DFT + U) calculations are therefore carried out in order to investigate the oxygen evolution reaction (OER) on hematite (Fe2O3) surfaces for five surface orientations, namely (100), (210), (101), (021), and (211). The free energies of four proton-coupled electron transfer steps and the OER overpotential were calculated, and the trend in activity was analyzed. For the (100) orientation, two adsorbate–adsorbate distances were studied. Interestingly, a very low overpotential of 0.52 V was found for the (100) surface with a bridge site (adsorbate on a bridge of two Fe atoms) configuration that benefited from adsorbate–adsorbate interactions.

DOI10.1021/acs.jpcc.6b10553
Division

MaSF

Department

EMI

PID

00a64aabc44b05c83a65bd7d21a75fd2

Alternate TitleJ. Phys. Chem. C
LabelOA
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