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Updated: Sep 24, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
High-pressure synthesis of ε-FeOOH from β-FeOOH and its application to the water oxidation catalyst
Kazuhiko Mukai1, Tomiko M Suzuki1, Takeshi Uyama1
1Toyota Central Research & Development Laboratories Yokomichi 41-1 Nagakute Aichi 480-1192 Japan e1089@mosk.tytlabs.co.jp +81-561-63-6119 +81-561-71-7698.
Abstract:
Research on materials under extreme conditions such as high pressures provides new insights into the evolution and dynamics of the earth and space sciences, but recently, this research has focused on applications as functional materials. In this contribution, we examined high-pressure/high-temperature phases of β-FeO1- (OH)1+ Cl with x = 0.12 (β-FeOOH) and their catalytic activities of water oxidation, i.e., oxygen evolution reaction (OER). Under pressures above 6 GPa and temperatures of 100-700 °C, β-FeOOH transformed into ε-FeOOH, as in the case of α-FeOOH. However, the established pressure-temperature phase diagram of β-FeOOH differs from that of α-FeOOH, probably owing to its open framework structure and partial occupation of Cl- ions. The OER activities of ε-FeOOH strongly depended on the FeOOH sources, synthesis conditions, and composite electrodes. Nevertheless, one of the ε-FeOOH samples exhibited a low OER overpotential compared with α-FeOOH and its parent β-FeOOH, which are widely used as OER catalysts. Hence, ε-FeOOH is a potential candidate as a next-generation earth-abundant OER catalyst.
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