Fig. 3: Proposed pathway of chameleon-like catalyst in oxygen reversible reactions and DFT calculations. | Nature Communications

Fig. 3: Proposed pathway of chameleon-like catalyst in oxygen reversible reactions and DFT calculations.

From: Understanding the active site in chameleon-like bifunctional catalyst for practical rechargeable zinc-air batteries

Fig. 3

a Schematic illustration of the reaction mechanism of RuSA-NiFeOOH for OER and RuSA-NiFe LDH for ORR in alkaline electrolyte, and the proposed reversible conversion of RuSA-NiFe LDH ↔ RuSA-NiFeOOH between OER and ORR process. b–e Charge density differences of O adsorption on RuSA-NiFeOOH (b) and NiFeOOH (c) with an isovalue of 0.01 | e|/Bohr−3, charge density differences of OH adsorption on RuSA-NiFe LDH (d) and NiFe LDH (e) with an isovalue of 0.01 |e|/Bohr−3, the charge accumulation and depletion regions are represented in yellow and blue, respectively. f Calculated surface Pourbaix diagram for the change from RuSA-NiFe LDH to RuSA-NiFeOOH and RuO3-NiFeO2. g–j The crystal orbital Hamilton population (COHP) of O from the adsorbed intermediates on the NiFeOOH (g), RuSA-NiFeOOH (h), NiFe LDH (i), RuSA-NiFe LDH (j), the integrated COHP values, expressed in eV per bond, are provided.

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