Energy storage concepts based on multivalent ions such as calcium have great potential of becoming next-generation batteries due to its low-cost and comparable cell voltage and energy density to those of Li. However, the development of Ca batteries is still hindered by the lack of suitable materials that grant long cycle life. Specific to electrolyte materials, developing calcium salt that is chemically stability under ambient conditions and enables reversible electrodeposition is critical. In this presentation, we use computational study to evaluate novel anion designs of fluorinated alkoxide aluminate and borate as well as pinacolato. Molecular orbital analysis based on DFT calculations and stability study of the salts with Ca surface using <i>ab</i> <i>initio</i> molecular dynamics show that low degree of fluorination leads to higher reductive stability of Ca salt species.  Ca alkoxy aluminates show better reductive stability compared to alkoxy borates and pinacolato aluminate and borate. Similar anion design for other multivalent ions, including Mg and Zn, also show similar benefits from low degree of anion fluorination.

Stable electrolyte design for calcium battery using anion fluorination

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ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.