Degree of Geometric Tilting Determines the Activity of FeO6Octahedra for Water Oxidation
Source abstract
Abstract
Fe oxides and (oxy)hydroxides 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 FeO6 octahedron for water oxidation was investigated. The catalytic performance of the FeO6 octahedron in a series of crystalline structures, i.e., perovskites AFeO3, spinel ZnFe2O4, 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 FeO6 octahedral tilting alters the activity for water oxidation through changing the covalency degree of Fe–O bonds.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Electrocatalysts for Energy Conversion · Copper-based nanomaterials and applications · Iron oxide chemistry and applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
School of Materials Science and Engineering, Nanyang Technological University, 639798 Singapore
Solar Fuels Laboratory, Nanyang Technological University, 639798 Singapore
Institute of Chemical and Engineering Sciences A*STAR, 1 Pesek Road, 627833 Singapore
Energy Research Institute @NTU, ERI@N, Interdisciplinary Graduate School, Nanyang Technological University, 639798 Singapore
Singapore−HUJ Alliance for Research and Enterprise, NEW-CREATE Phase II, Campus for Research Excellence and Technological Enterprise (CREATE), 138602 Singapore
Funding
Ministry of Education - Singapore · National Research Foundation Singapore
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