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Kang Liu, Junwei Fu, Yiyang Lin, Tao Luo, Ganghai Ni, Hongmei Li, Zhang Lin, Min Liu
Single-atom Fe-N-C catalysts has attracted widespread attentions in the oxygen reduction reaction (ORR). However, the origin of ORR activity on Fe-N-C catalysts is still unclear, which hinder the further improvement of Fe-N-C catalysts. Herein, we provide a model to understand the ORR activity of Fe-N 4 site from the spatial structure and energy level of the frontier orbitals by density functional theory calculations. Taking the regulation of divacancy defects on Fe-N 4 site ORR activity as examples, we demonstrate that the hybridization between Fe 3 dz 2 , 3 dyz (3 dxz ) and O 2 π* orbitals is the origin of Fe-N 4 ORR activity. We found that the Fe–O bond length, the d-band center gap of spin states, the magnetic moment of Fe site and *O 2 as descriptors can accurately predict the ORR activity of Fe-N 4 site. Furthermore, these descriptors and ORR activity of Fe-N 4 site are mainly distributed in two regions with obvious difference, which greatly relate to the height of Fe 3 d projected orbital in the Z direction. This work provides a new insight into the ORR activity of single-atom M-N-C catalysts.
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Liu, K., Fu, J., Lin, Y., Luo, T., Ni, G., Li, H., Lin, Z., & Liu, M. (2022). Insights into the activity of single-atom Fe-N-C catalysts for oxygen reduction reaction. Nature Communications, 13(1), 2075. https://doi.org/10.1038/s41467-022-29797-1
Liu, Kang, et al. "Insights into the activity of single-atom Fe-N-C catalysts for oxygen reduction reaction." Nature Communications, vol. 13, no. 1, 2022, pp. 2075, https://doi.org/10.1038/s41467-022-29797-1.
Liu, Kang, Junwei Fu, Yiyang Lin, Tao Luo, Ganghai Ni, Hongmei Li, Zhang Lin, and Min Liu. "Insights into the activity of single-atom Fe-N-C catalysts for oxygen reduction reaction." Nature Communications 13, no. 1 (2022): 2075. https://doi.org/10.1038/s41467-022-29797-1.
Liu K., Fu J., Lin Y. [и др.] Insights into the activity of single-atom Fe-N-C catalysts for oxygen reduction reaction // Nature Communications. — 2022. — Vol. 13, № 1. — P. 2075. — URL: https://doi.org/10.1038/s41467-022-29797-1
@article{liu2022insights,
title = {{Insights into the activity of single-atom Fe-N-C catalysts for oxygen reduction reaction}},
author = {Kang Liu and Junwei Fu and Yiyang Lin and Tao Luo and Ganghai Ni and Hongmei Li and Zhang Lin and Min Liu},
journal = {Nature Communications},
year = {2022},
volume = {13},
number = {1},
pages = {2075},
doi = {10.1038/s41467-022-29797-1},
url = {https://doi.org/10.1038/s41467-022-29797-1}
}TY - JOUR AU - Liu, Kang AU - Fu, Junwei AU - Lin, Yiyang AU - Luo, Tao AU - Ni, Ganghai AU - Li, Hongmei AU - Lin, Zhang AU - Liu, Min TI - Insights into the activity of single-atom Fe-N-C catalysts for oxygen reduction reaction JO - Nature Communications VL - 13 IS - 1 SP - 2075 PY - 2022 DA - 2022/04/19 DO - 10.1038/s41467-022-29797-1 UR - https://doi.org/10.1038/s41467-022-29797-1 ER -
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