DENSITY FUNCTIONAL STUDY ON THE OXYGEN EVOLUTION REACTION MECHANISM OF TRANSITION METAL DOPED NICKEL COPPER PHOSPHATE SURFACE

• Main Author: Ikhwan, Hamdi
• Format: Theses
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/86804
• Institution: Institut Teknologi Bandung

The demand for clean energy has increased as a result of the growing awareness of the need to reduce environmental degradation caused by fossil fuel emissions. One such source of clean energy is green hydrogen, which is produced through the water electrolysis process. The limitation of this process is the Oxygen Evolution Reaction (OER), which necessitates significant energy and rare, costly precious metal electrocatalysts. Consequently, effective non-precious metal electrocatalysts are required to mitigate this deficiency. A study utilizing Density Functional Theory (DFT) simulations examined the oxygen evolution reaction (OER) activity of pure NiCuPO(100) metal electrocatalysts and NiCuPO(100) doped with transition metals (M = Mn, Fe, Co). The impact of transition metal doping on OER performance was examined by assessing formation energy parameters, adsorption of intermediate species, Gibbs free energy profile, d-band center shift, and Local Density of States (LDOS). The pure NiCuPO(100) electrocatalyst exhibits a significant overpotential, rendering it less appropriate for use as an OER electrocatalyst. Conversely, NiCuPO(100)-M doped with transition metals markedly diminishes the overpotential, exceeding the efficacy of the IrO2_22 electrocatalyst. The rise results from the d-band center moving nearer to the Fermi level, which enhances OH* and O* adsorption while decreasing the OER overpotential. Among the doped systems, doping with Mn and Fe yields the minimal OER overpotential. Keywords: NiCu phosphate, water electrolysis, oxygen evolution reaction, transition metal doping, DFT