A Computational and Experimental Study of F doped (Mn1-xNbx)O2 Nanorod Electrocatalysts for Acid Mediated Oxygen Evolution Reaction

Identification, development, and engineering of high performance, earth-abundant, and cost- effective precious group metal (PGM)-free electrocatalysts for catalyzing oxygen evolution reaction (OER) in acidic electrolytes are vital for the commercialization of proton exchange membrane based water electrolysis (PEMWE) technology. Utilizing the density functional theory (DFT) calculations to rationalize the thermodynamics and kinetics of adsorption of OER, juxtaposed with cohesive energy and electronic structure, we report the generation of 10 wt. % fluorine (F) doped (Mn1-xNbx)O2:10F nanorods (NRs) as active and durable PGM-free solid solution electrocatalysts for acid-mediated OER. The DFT calculations reveal an optimal solid solution composition of (Mn0.8Nb0.2)O2:10F containing Nb and F in -MnO2 structure, exhibiting the optimized surface electronic structure (∆G for OER rate determining step ~ 1.72 eV) and cohesive energy (Ecoh ~ -16.30 eV/formula unit) for OER, contributing to its higher catalytic perf...