Jump to main content
Jump to site search


First Principles Calculation of Surface Dependent Electronic Structures: A Study on β-FeOOH and γ-FeOOH

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 Clark 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 the electronic structures and the catalytic activities. The calculations suggest that depending on the surface indices, several surfaces may be favored for catalytic activities.

Back to tab navigation

Supplementary files

Publication details

The article was received on 10 Jan 2019, accepted on 14 May 2019 and first published on 15 May 2019


Article type: Paper
DOI: 10.1039/C9CP00157C
Phys. Chem. Chem. Phys., 2019, Accepted Manuscript

  •   Request permissions

    First Principles Calculation 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, Accepted Manuscript , DOI: 10.1039/C9CP00157C

Search articles by author

Spotlight

Advertisements