Unraveling the Dynamic Low-Spin State Evolution of Single-Fe-Atom Sites for Efficient CO<sub>2</sub> Electroreduction

Precisely tailoring the electronic structure of the single-atom center is significant to improve the intrinsic reactivity of single-atom catalysts and elucidate the underlying reaction mechanism, but this remains highly challenging. Herein, we construct covalently oxygen-bridged single-Fe-atom sites...

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Bibliographic Details
Main Author:	Yaqiong Zeng (3857584) (author)
Other Authors:	Jian Zhao (219525) (author), Shifu Wang (4048687) (author), Weijue Wang (4818864) (author), Ying-Rui Lu (2141974) (author), Shibo Xi (1553269) (author), Wei Xu (28953) (author), Yoshitaka Yoda (1881445) (author), Ryo Masuda (2072101) (author), Xuning Li (3395726) (author), Yanqiang Huang (1391611) (author), Bin Liu (5899) (author), Tao Zhang (43681) (author)
Published:	2025
Subjects:	Biophysics Molecular Biology Physiology Evolutionary Biology Ecology Computational Biology Environmental Sciences not elsewhere classified Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified Information Systems not elsewhere classified weaker bonding strength remains highly challenging ray absorption spectroscopy increased bader charge formation free energy construct covalently oxygen applied cathodic potential 3 × 10 electroreduction precisely tailoring central fe leads 57 </ sup 4 </ sup sup >–</ sup underlying reaction mechanism spin state evolution intrinsic catalytic performance 2 </ sub fe 3d orbital generated hs fe electroreduction mechanism z </ reduction reaction intrinsic reactivity rr performance generated ls ls fe − 0 taking advantage sub >< rapid freeze fold increase electronic structure electron reduction efficient catalyst cooh intermediate carbon nanotubes band center atom center atom catalysts ></ sub
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Unraveling the Dynamic Low-Spin State Evolution of Single-Fe-Atom Sites for Efficient CO<sub>2</sub> Electroreduction

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