Highly Efficient Fluorine Doped Ni <sub>2</sub> P Electrocatalysts for Alkaline Mediated Oxygen Evolution Reaction
Shrinath Dattatray Ghadge, Oleg I. Velikokhatnyi, Moni Kanchan Datta, Krishnan Damodaran, Pavithra Murugavel Shanthi, Prashant N. Kumta
Abstract
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 Ni 2 P (Ni 2 P: x wt. % F) causes unique electronic structure modification leading to enhanced alkaline mediated OER performance. Consequently, Ni 2 P:5 F exhibits improved charge transfer resistance (10.65 Ω cm 2 ), 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 Ni 2 P:5 F to optimized electronic structure leading to OER barrier reduction, thus improving the OER reaction kinetics.