期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 116, 期 47, 页码 24896-24901出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp310328q
关键词
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资金
- Photon Factory Program Advisory Committee [2010G038]
- New Energy and Industrial Development Organization (NEDO)
- U.S. Department of Energy [DE-AC02-05CH11231]
- Grants-in-Aid for Scientific Research [23750249] Funding Source: KAKEN
To understand the electronic-structure changes of electrode materials during the charge/discharge processes is one of the most important fundamental aspects to improve the battery performance. Soft X-ray, absorption spectroscopy (XAS) was used to study a bimetallic NiFe Prussian blue analogue electrode. XA spectra were obtained during the charge/discharge and were analyzed by the configuration interaction full-multiplet (CIEM) calculation, in which the strong charge transfer due to the sigma/pi-donation and back donation of cyanide was taken into account. The CIFM calculation revealed that the metal-to-ligand charge transfer (MLCT) played an important role in the electronic state of Ni-N bond: The Fe3+-FC bond in the charged state is dominated by both the MLCT and ligand-to-metal charge transfer (LMCT), whereas only the MLCT strongly affects the Fe2+-C bond in the discharged state.
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