Practical Cluster Models for a Layered β-NiOOH Material.

ABSTRACT: Due to the high oxygen evolution reaction (OER) activity, stability, and abundance of NiOx materials, they are found to be promising catalysts, competitive with expensive metal oxides such as IrO₂ and RuO₂. From a theoretical point of view, studies reported in the literature so far are mostly based on density functional theory using periodic slab models for the bulk and surface of β-NiOOH, one of the active NiOx phases. However, cluster models are a valid method to investigate many aspects about structure, charge carrier transport properties, and OER activity of β-NiOOH. Hence, here we present new cluster models for the surface of β-NiOOH, where the oxygen atoms are bonded to Mg effective core potentials (ECPs) mimicking neighboring atom cores. This cluster embedding procedure is superior

SUBMITTER: Butera V 

PROVIDER: S-EPMC5459011 | biostudies-literature | 2017 Apr

REPOSITORIES: biostudies-literature