Kavli Affiliate: Kristin A. Persson
| First 5 Authors: Haoming Howard Li, Qian Chen, Gerbrand Ceder, Kristin A. Persson,
| Summary:
Advances in lithium-metal anodes have inspired interest in discovery of
Li-free cathodes, most of which are natively found in their charged state. This
is in contrast to today’s commercial lithium-ion battery cathodes, which are
more stable in their discharged state. In this study, we combine calculated
cathode voltage information from both categories of cathode materials, covering
5577 and 2423 total unique structure pairs, respectively. The resulting voltage
distributions with respect to the redox pairs and anion types for both classes
of compounds emphasize design principles for high-voltage cathodes, which favor
later Period 4 transition metals in their higher oxidation states and more
electronegative anions like fluorine or polyaion groups. Generally, cathodes
that are found in their charged, delithiated state are shown to exhibit
voltages lower than those that are most stable in their lithiated state, in
agreement with thermodynamic expectations. Deviations from this trend are found
to originate from different anion distributions between redox pairs. In
addition, a machine learning model for voltage prediction based on chemical
formulae is constructed, and shows state-of-the-art performance when compared
to two established composition-based ML models for materials properties
predictions, Roost and CrabNet.
| Search Query: ArXiv Query: search_query=au:”Kristin A. Persson”&id_list=&start=0&max_results=3