Probing calcium solvation by XAS, MD and DFT calculations

Feipeng Yang, Yi Sheng Liu, Xuefei Feng, Kun Qian, Li Cheng Kao, Yang Ha, Nathan T. Hahn, Trevor J. Seguin, Mesfin Tsige, Wanli Yang, Kevin R. Zavadil, Kristin A. Persson, Jinghua Guo

研究成果: Article同行評審

13 引文 斯高帕斯(Scopus)

摘要

The solvation shell structures of Ca2+ in aqueous and organic solutions probed by calcium L-edge soft X-ray absorption spectroscopy (XAS) and DFT/MD simulations show the coordination number of Ca2+ to be negatively correlated with the electrolyte concentration and the steric hindrance of the solvent molecule. In this work, the calcium L-edge soft XAS demonstrates its sensitivity to the surrounding chemical environment. Additionally, the total electron yield (TEY) mode is surface sensitive because the electron penetration depth is limited to a few nanometers. Thus this study shows its implications for future battery studies, especially for probing the electrolyte/electrode interface for electrochemical reactions under in situ/operando conditions.

原文English
頁(從 - 到)27315-27321
頁數7
期刊RSC Advances
10
發行號46
DOIs
出版狀態Published - 2020 7月 14

All Science Journal Classification (ASJC) codes

  • 一般化學
  • 一般化學工程

指紋

深入研究「Probing calcium solvation by XAS, MD and DFT calculations」主題。共同形成了獨特的指紋。

引用此