Dresden 2017 – scientific programme

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O: Fachverband Oberflächenphysik

O 60: Solid-Liquid Interfaces: Structure, Spectroscopy, Reactions and Electrochemistry

O 60.5: Poster

Tuesday, March 21, 2017, 18:30–20:30, P2-OG2

First-Principles Studies of the Structural Properties of Nickel (Oxy)hydroxide as Oxygen Evolution Reaction Electrocatalysts — •Mohammad Javad Eslamibidgoli¹, Michael H. Eikerling¹, and Axel Groß² — ¹Department of Chemistry, Simon Fraser University, 8888 University Drive, Burnaby, V5A 1S6, BC, Canada — ²Institute of Theoretical Chemistry, Ulm University, D-89069 Ulm, Germany

Nickel oxide (NiO_x)-based electrocatalysts are among the most promising materials for oxygen/hydrogen evolution reactions in alkaline conditions. In the late 1960s, X-ray diffraction studies revealed four main phases for Ni (oxy)hydroxide electrodes [1]: It involves two phases of nickel hydroxide, α- and β-Ni(OH)₂, and two phases for the oxidized materials, β- and γ-NiOOH. In this contribution, we report first-principles calculations of bulk properties, surface configuration, electronic structure, charging effects and catalytic properties of various phases and surface terminations of Ni (oxy)hydroxide. Using a spin polarized DFT-D + U approach, we first focus on understanding the structure and orientational order of interfacial water on the (001) surfaces. This is followed by investigations of the mechanisms of the oxygen evolution reaction at the surface accounting for implicit and explicit solvent.

[1] H. Bode et al., Electrochim. Acta 11, 1079 (1966).