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

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.

The Effect of Cobalt Incorporation into Nickel–Iron Oxide/(oxy)hydroxide Catalyst on Electrocatalytic Performance Toward Oxygen Evolution Reaction

“…[10] A recent density functional theory study of NiFeCo (oxy)hydroxides showed that mild doping with cobalt into NiFe increased the surface formation and water adsorption energy, leading to the improved preliminary OER stability and activity of the catalyst. [32] Even though the catalysts synthesized in the presence of a larger amount of cobalt nitrate, i.e., 4/8/16 and 32 mM, revealed much higher active surfaces, their OER performance decreased with the higher cobalt nitrate concentration. This may be related to the formation of the less stable catalyst (Figure 1a), the presence of the catalyst's agglomerations and cracks (Figure 2), precipitation of the additional cobalt phase (Figure 3a,b), or fewer amount of Co, Ni, Fe species at the third oxidation state (Figure 3 and 4).…”

Bismuth-Graphene Nanohybrids: Synthesis, Reaction Mechanisms, and Photocatalytic Applications—A Review

“…Hydrogen energy is considered as an ideal green energy source, and the product of hydrogen combustion is H 2 O, so hydrogen, when used as fuel, it both solves the future fossil fuel crisis and shortage and lessens the environmental pollution from fossil fuel consumption [150,210,[213][214][215]. In 1972, Fujishima et al first described the TiO 2 photoelectrode water splitting phenomenon [216], and as a result, photocatalytic H 2 production has gained much attention [217][218][219][220].…”

Insights into solvation effects, spectroscopic, Hirshfeld surface Analysis, reactivity analysis and anti-Covid-19 ability of doxylamine succinate: Experimental, DFT, MD and docking simulations

“…Using density functional theory (DFT), spectroscopic methods and docking to deduce the structural activity of a drug could open the path for the creation of novel antibacterial inhibitors. Despite the fact that DFT studies on pyridine derivatives have been reported, no spectral study or DFT studies on doxylamine succinate (DXS) have been conducted [18][19][20].The use of quantum chemical computations supported by DFT in vibrational spectral analysis of DXS is an efficient way for analyzing the many forms of bonding and normal modes of vibration [21,22]. Potential energy distributions have been used to support the entire vibrational assignments for all vibrational modes.…”