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

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)27315-27321
Number of pages7
JournalRSC Advances
Issue number46
Publication statusPublished - 2020 Jul 14

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • General Chemical Engineering


Dive into the research topics of 'Probing calcium solvation by XAS, MD and DFT calculations'. Together they form a unique fingerprint.

Cite this