Issue 46, 2020, Issue in Progress

Probing calcium solvation by XAS, MD and DFT calculations


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.

Graphical abstract: Probing calcium solvation by XAS, MD and DFT calculations

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Article information

Article type
07 Jul 2020
14 Jul 2020
First published
21 Jul 2020
This article is Open Access
Creative Commons BY license

RSC Adv., 2020,10, 27315-27321

Probing calcium solvation by XAS, MD and DFT calculations

F. Yang, Y. Liu, X. Feng, K. Qian, L. C. Kao, Y. Ha, N. T. Hahn, T. J. Seguin, M. Tsige, W. Yang, K. R. Zavadil, K. A. Persson and J. Guo, RSC Adv., 2020, 10, 27315 DOI: 10.1039/D0RA05905F

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