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Enhanced electrocatalytic OER performance of Ba/CS-CoFe2O4 ternary heterostructure catalyst: Experimental and theoretical insights.

Qirat Yameen,M. Ikram,Sawaira Moeen,M. Imran,A. Ul-hamid,Ghafar Ali,Souraya Goumri‐Said,M. Kanoun

Published 2025 in Chemosphere

ABSTRACT

Herein, a ternary heterostructure catalyst Ba/CS-CoFe2O4 (barium/chitosan-doped Cobalt ferrite) was developed by a straightforward co-precipitation technique to investigate oxygen evolution reaction (OER) activity. Varying quantities (2 and 4 wt %) of Ba and a fixed amount (3 wt %) of CS were doped to modify the surface area, porosity, crystallite size, and stability of CoFe2O4. Comprehensive characterizations revealed multiple phases, polycrystalline behavior, enhanced absorption, structural defects, and nanorods overlapping nanoparticles (NPs) like the morphology of Ba/CS-CoFe2O4. Furthermore, the experimental results revealed that 2 wt % of Ba/CS-CoFe2O4 exhibited superior electrocatalytic activity with the highest kinetics and ECSA (electrochemically active surface area) for the OER process in 1 M KOH. To further elucidate the OER performance, density functional theory (DFT) calculations were conducted. The optimized CoFe2O4 structure was confirmed to have a cubic Fd-3m symmetry, with a calculated bandgap energy (Eg) of 1.62 eV, closely matching experimental data. Adsorption energy calculations showed that Ba/CS doping significantly improved the binding strength of OH intermediates on the CoFe2O4 (100) surface, highlighting the role of dopants in enhancing surface reactivity. These findings demonstrate the potential of Ba/CS doping to optimize the electronic, structural, and surface properties of CoFe2O4 for efficient OER electrocatalysis, paving the way for novel electrochemical catalyst design.

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