Probing calcium solvation by XAS, MD and DFT calculations
| Autor: | Yang, F, Liu, YS, Feng, X, Qian, K, Kao, LC, Ha, Y, Hahn, NT, Seguin, TJ, Tsige, M, Yang, W, Zavadil, KR, Persson, KA, Guo, J |
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| Rok vydání: | 2020 |
| Předmět: | |
| Zdroj: | RSC advances, vol 10, iss 46 RSC Advances, vol 10, iss 46 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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