Synergistic Atomic Environment Optimization of Nickel–Iron Dual Sites by Co Doping and Cr Vacancy for Electrocatalytic Oxygen Evolution
Beihang University · Chinese Academy of Sciences · +4 more institutions
Abstract
The dual-site synergistic catalytic mechanism on NiFeOOH suggests weak adsorption of Ni sites and strong adsorption of Fe sites limited its activity toward alkaline oxygen evolution reaction (OER). Large-scale density functional theory (DFT) calculations confirm that Co doping can increase Ni adsorption, while the metal vacancy can reduce Fe adsorption. The combined two factors can further modulate the atomic environment and optimize the free energy toward oxygen-containing intermediates, thus enhancing the OER activity. Accordingly, we used Co doping and Cr vacancies to fabricate an amorphous catalyst of VCr,Co-NiFeOOH. It provides an OER overpotential of 239 mV at 100 mA cm–2 and high stability over 500 h at…
Citation impact
- FWCI
- 58.99
- Percentile
- 100%
- References
- 45
Authors
10Topics & keywords
- Chemistry
- Adsorption
- Oxygen evolution
- Overpotential
- Catalysis
- Density functional theory
- Vacancy defect
- Nickel