1 research outputs found
Degree of Geometric Tilting Determines the Activity of FeO<sub>6</sub> Octahedra for Water Oxidation
Fe
oxides and (oxy)Âhydroxides are promising cost-effective catalysts
for scalable water electrolysis. For an improvement in the understanding
of the structural factors required by the most active Fe sites, the
role of geometric tilting in determining the activity of the FeO<sub>6</sub> octahedron for water oxidation was investigated. The catalytic
performance of the FeO<sub>6</sub> octahedron in a series of crystalline
structures, i.e., perovskites AFeO<sub>3</sub>, spinel ZnFe<sub>2</sub>O<sub>4</sub>, and β-FeOOH, was found to be negatively correlated
with their octahedral tilting degree. This correlation was rationalized
through the Fe–O covalency, which is reflected by the O 2p
band center as well as the charge-transfer energy obtained from ab
initio calculations. Thus, it was disclosed that FeO<sub>6</sub> octahedral
tilting alters the activity for water oxidation through changing the
covalency degree of Fe–O bonds