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Materials 2017, 10(5), 480;

Practical Cluster Models for a Layered β-NiOOH Material

Department of Materials Science and Engineering, Technion—Israel Institute of Technology, Haifa 3200003, Israel
Author to whom correspondence should be addressed.
Academic Editor: Jan Ingo Flege
Received: 15 February 2017 / Revised: 18 April 2017 / Accepted: 25 April 2017 / Published: 29 April 2017
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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 to saturating the cluster with hydrogen atoms, and to using other atomic ECPs for β-NiOOH. We find that layered materials such as β-NiOOH are more vulnerable to geometrical rupture and therefore a cluster approach requires additional care in choosing the embedding approach. We evaluated the models by using them to calculate the energy required for water adsorption and deprotonation, which are essential ingredients for OER. Specifically, our results agree with previous slab models that the first deprotonation reaction step requires a large amount of energy. In addition, we find that water and hydroxyl groups have high adsorption energy and therefore the first deprotonation step is limiting the reaction efficiency. View Full-Text
Keywords: nickel oxides; density functional theory (DFT); water splitting; cluster models; ECPs nickel oxides; density functional theory (DFT); water splitting; cluster models; ECPs

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Butera, V.; Toroker, M.C. Practical Cluster Models for a Layered β-NiOOH Material. Materials 2017, 10, 480.

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