Density Functional Theory Study of NiFeCo Trinary Oxy-Hydroxides for an Efficient and Stable Oxygen Evolution Reaction Catalyst

Habib Ullah; Adeline Loh; David P Trudgeon; Xiaohong Li

doi:10.1021/acsomega.0c02679

Density Functional Theory Study of NiFeCo Trinary Oxy-Hydroxides for an Efficient and Stable Oxygen Evolution Reaction Catalyst

ACS Omega. 2020 Aug 4;5(32):20517-20524. doi: 10.1021/acsomega.0c02679. eCollection 2020 Aug 18.

Authors

Habib Ullah¹, Adeline Loh¹, David P Trudgeon¹, Xiaohong Li¹

Affiliation

¹ Renewable Energy Group, College of Engineering, Mathematics and Physical Sciences, University of Exeter, Penryn Campus, Penryn, Cornwall TR10 9FE, United Kingdom.

Abstract

NiOOH and its doped species are widely used as electrocatalysts for the oxygen evolution reaction (OER) in alkaline media. In this work, we carried out comprehensive density functional theory (DFT) simulations of Ni-based electrocatalysts for the 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 Ni_88%Fe_6%Co_6%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 the OER is estimated from the higher adsorption energy of water molecule over the surface of Ni_88%Fe_6%Co_6%OOH, followed by other electronic properties such as band structure, electrostatic potential, the density of states, and surface formation energy.