Strain Controlling Catalytic Efficiency …
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Fig. 7 Atomic arrangement at the active site. The structure is relaxed for 8% iron doping. The
bonds surrounding the Fe active site are numbered. Red, gray, and gold spheres represent O, Ni,
and Fe atoms, respectively. Created with VESTA visualization package [43]
Fig. 8 Overpotential versus strain for varying Fe alloying percentages
oxidation state is +3 as in pure FeOOH. In the +3 oxidation state, Fe needs less
energy to oxidize and the overpotential is lowest.
2. The Fe and Ni states occupied states are hybridized and allow better charge
extraction during deprotonation. We find that this is present at all Fe contents
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Fig. 7 Atomic arrangement at the active site. The structure is relaxed for 8% iron doping. The
bonds surrounding the Fe active site are numbered. Red, gray, and gold spheres represent O, Ni,
and Fe atoms, respectively. Created with VESTA visualization package [43]
Fig. 8 Overpotential versus strain for varying Fe alloying percentages
oxidation state is +3 as in pure FeOOH. In the +3 oxidation state, Fe needs less
energy to oxidize and the overpotential is lowest.
2. The Fe and Ni states occupied states are hybridized and allow better charge
extraction during deprotonation. We find that this is present at all Fe contents