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Issue 34, 2019
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First principles calculations of surface dependent electronic structures: a study on β-FeOOH and γ-FeOOH

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Abstract

We report a theoretical study on iron oxyhydroxide (FeOOH). The FeOOH surface is expected to act as an efficient electrochemical catalyst for the oxygen evolution reaction (OER), because it is based on iron, an element of the fourth highest Clarke number. Experimentally, the OER activity of β-FeOOH is known to be higher than that of γ-FeOOH. However, the details of the OER mechanism and the surface reactivities of the FeOOH polymorphs have not yet been fully understood. We performed first-principles calculations of bulk and surfaces of β-FeOOH and γ-FeOOH using density functional theory, to investigate their electronic structures and catalytic activities. The calculations suggest that depending on the surface indices, several surfaces may be favored for catalytic activities.

Graphical abstract: First principles calculations of surface dependent electronic structures: a study on β-FeOOH and γ-FeOOH

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Article information


Submitted
10 Jan 2019
Accepted
14 May 2019
First published
15 May 2019

This article is Open Access

Phys. Chem. Chem. Phys., 2019,21, 18486-18494
Article type
Paper

First principles calculations of surface dependent electronic structures: a study on β-FeOOH and γ-FeOOH

Y. Sakamoto, Y. Noda, K. Ohno, K. Koike, K. Fujii, T. M. Suzuki, T. Morikawa and S. Nakamura, Phys. Chem. Chem. Phys., 2019, 21, 18486
DOI: 10.1039/C9CP00157C

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