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The mechanism of the oxygen evolution reaction over NiFe-layered double hydroxides is investigated using first-principles DFT + U calculations. We consider three possible reaction pathways for O2 evolution. Our calculations show that O2 evolution from the OH*–OH* species has high energy barrier and from OOH* species have a little high energy barrier. Finally, we discover that O2 can easily release...
The first-principles calculations were used to investigate the oxygen evolution reaction (OER) on the (100) surface of the spinel Co3O4, a high-performance oxidation catalyst. We compared the OER activities by the free-energy changes on three different covered surfaces including (i) clean, (ii) 0.5 monolayer O covered, and (iii) 0.5 monolayer OH covered surfaces, and the computed overpotential (η)...
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