Vertical-crystalline Fe-doped β Ni oxyhydroxides for highly active and stable oxygen evolution reaction

Abstract

Recently, the layered transition metal oxyhydroxides have received increasing interest owing to the efficient energy conversion performance and material stability during oxygen evolution reaction (OER). In particular, vertical-crystalline β-Fe/NiOOH has shown record-high OER performance. In this thesis, we conducted DFT calculations to elucidate how vertical alignment and Fe doping affects the activity on OER. When Fe was doped in vertical structure, Ni atom’s oxidation states were changed form 3+ to 2+ and 4+. By comparing configurations before and after Fe doping, we could verify proton transfer provokes this variation of oxidation states.