Density Functional Theory Study of NiFeCo Trinary Oxy-hydroxides for Efficient and Stable Oxygen Evolution Reaction Catalyst
Ullah, H; Loh, A; Trudgeon, D; et al.Li, X
Date: 4 August 2020
Journal
ACS Omega
Publisher
American Chemical Society
Publisher DOI
Abstract
NiOOH and its doped species are widely used as electrocatalyst for oxygen evolution reaction (OER) in alkaline media. In this work, we carried out comprehensive density functional theory (DFT) simulations of Ni-based electrocatalysts for OER by applying suitable dopants in β-NiOOH. A range of Fe and Co atoms (%) are employed as doping ...
NiOOH and its doped species are widely used as electrocatalyst for oxygen evolution reaction (OER) in alkaline media. In this work, we carried out comprehensive density functional theory (DFT) simulations of Ni-based electrocatalysts for OER by applying suitable dopants in β-NiOOH. A range of Fe and Co atoms (%) are employed as doping agents to increase the overall catalytic ability, stability, and feasibility of NiOOH. Our simulations indicate that Ni88%Fe6%Co6%OOH is efficient, stable, and provides more catalytic sites at the surface of resulting catalysts for water adsorption and dissociation which facilitate the OER. The lower overpotential for OER is estimated from the higher adsorption energy of water molecule over the surface of Ni88%Fe6%Co6%OOH, followed by other electronic properties such as band structure, electrostatic potential, the density of states and surface formation energy.
Engineering
Faculty of Environment, Science and Economy
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