A multisite dynamic synergistic oxygen evolution reaction mechanism of Fe-doped NiOOH: a first-principles study
Physical chemistry chemical physics : PCCP(2023)
摘要
Changing the composition is an important way to regulate the electrocatalytic performance of the oxygen evolution reaction (OER) for metallic compounds. Clarifying the synergistic mechanism among different compositions is a key scientific problem to be solved urgently. Here, based on first-principles calculations, a Ni-O-Fe multisite dynamic synergistic reaction mechanism (MDSM) for the OER of Fe-doped NiOOH (NiFeOOH) has been discovered. Based on the MDSM, Fe/O/Ni are triggered as the active sites in turn, resulting in an overpotential of 0.33 V. The factors affecting the deprotonation, O-O coupling, and O2 desorption during the OER process are analyzed. The electron channels related to the magnetic states among Fe-O-Ni is revealed, which results in the decoupling between OER sites and the oxidation reaction sites. O-O coupling and O2 desorption are affected by ferromagnetic coupling and the instability of the lattice O during the OER process, respectively. The results give a comprehensive understanding of the active sites in NiFeOOH and provide a new perspective on the synergistic effects among different compositions in metal compounds during the OER process. The synergistic mechanism among Ni-O-Fe in Fe-doped NiOOH is discovered which gives a new perspective on the synergistic effects among different compositions in metal compounds during the OER process.
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