Highly Efficient Fluorine Doped Ni2P Electrocatalysts for Alkaline Mediated Oxygen Evolution Reaction

Engineering high-performance robust electrocatalysts expediting oxygen evolution reaction (OER) for generating sustainable hydrogen presents major scientific challenges. Utilizing density functional theory (DFT), we show fluorine (F) substitution in Ni2P (Ni2P: x wt. % F) causes unique electronic structure modification leading to enhanced alkaline mediated OER performance. Consequently, Ni2P:5 F exhibits improved charge transfer resistance (10.65 Ω cm2), lower over-potential (230 mV @ 10 mA cm−2), and Tafel slope (28.06 mV dec−1) while also offering excellent durability for OER. Calculations using DFT attribute this superior performance of Ni2P:5 F to optimized electronic structure leading to OER barrier reduction, thus improving the OER reaction kinetics.