Tuning the Spin State of the Iron Center by Bridge-Bonded Fe-O-Ti Ligands for Enhanced Oxygen Reduction
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Updated: Oct 1, 2025

Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing
Published on: June 9, 2023
Yarong Liu1, Xiangjian Liu1, Zunhang Lv1
1Key Laboratory of Cluster Science Ministry of Education, Beijing Key Laboratory of Photoelectronic/Electrophotonic Conversion Materials, Advanced Technology Research Institute (Jinan), Advanced Research Institute of Multidisciplinary Science, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, No. 5, South Street, Zhongguancun, Haidian District, Beijing, 100081, China.
Abstract:
Exploring functional substrates and precisely regulating the electronic structures of atomic metal active species with moderate spin state are of great importance yet remain challenging. Hereon, we provide an axial Fe-O-Ti ligand regulated spin-state transition strategy to improve the oxygen reduction reaction (ORR) activity of Fe centers. Theoretical calculations indicate that Fe-O-Ti ligands in FeN3 O-O-Ti can induce a low-to-medium spin-state transition and optimize O2 adsorption by FeN3 O. As a proof-of-concept, the oriented catalyst was prepared from atomic-Fe-doped polymer-like quantum dots and ultrathin o-terminated MXene. The optimal catalyst exhibits an intrinsic activity that is almost 5 times higher than the control sample (without axial Fe-O-Ti ligands). It also delivers a superior performance in Zn-air batteries and H2 /O2 anion exchange membrane fuel cells in a wide-temperature range.
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