期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 5, 期 9, 页码 1547-1551出版社
AMER CHEMICAL SOC
DOI: 10.1021/jz500260s
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资金
- Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U.S. Department of Energy under the Batteries for Advanced Transportation Technologies (BATT) Program [DE-AC02-05CH11231]
- Laboratory Directed Research and Development grant at Lawrence Berkeley National Laboratory
- Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
- Alexander von Humboldt foundation
The X-ray absorption spectra (XAS) of lithium polysulfides (Li2Sx) of various chain lengths (x) dissolved in a model solvent are obtained from first-principles calculations. The spectra exhibit two main absorption features near the sulfur K-edge, which are unambiguously interpreted as a pre-edge near 2471 eV due to the terminal sulfur atoms at either end of the linear polysulfide dianions and a main-edge near 2473 eV due to the (x - 2) internal atoms in the chain, except in the case of Li2S2, which only has a low-energy feature. We find an almost linear dependence between the ratio of the peaks and chain length, although the linear dependence is modified by the delocalized, molecular nature of the core-excited states that can span up to six neighboring sulfur atoms. Thus, our results indicate that the ratio of the peak area, and not the peak intensities, should be used when attempting to differentiate the polysulfides from XAS.
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