[13p-A403-1~13] 1.4 Energy conversion, storage, resources and environment

△ [13p-A403-5] Theoretical Study of Surface Dependent Electronic Structures of Electrocatalysts

〇Yuki Sakamoto¹, Yusuke Noda², Kaoru Ohno³, Kayo Koike¹, Katsushi Fujii¹, Tomiko Suzuki⁴, Takeshi Morikawa⁴, Shinichiro Nakamura¹ (1.RIKEN, 2.Nagoya Univ., 3.Yokohama National Univ., 4.Toyota Central R&D Labs)

Keywords:electrocatalyst, Surface, First Principles calculation

Recently, there are a number of reports about electrocatalysts using 3d transition metal oxides for highly efficient water splitting and oxygen evolution reaction (OER). In most cases, the crystals of these 3d metal oxides have large structural anisotropy. The reaction mechanism of the OER processes is a difficult problem, with the possible numerous surface indices and terminated structures.
In the present study, we studied the bulk and some surface electronic structures of β- and γ-FeOOH using first principles calculations. As a result, we found distinct electronic properties depending on surfaces. Lastly, we discussed the relation between the catalytic reactivity and surfaces structures.