Salient Energy Inc.
We propose a comprehensive set of indicators (including methods to obtain and analyse them) for computational screening of candidate cathode materials for rechargeable Zn-ion aqueous batteries relying on Zn2+^{2+} intercalation processes. The indicators capture feasibility of Zn2+^{2+} intercalation and transport within the material, the thermodynamic stability of charged and discharged material structures, electrochemical stability of the cathode material and electrolyte, volume expansion, and energy storage capacity. The approach was applied to well-known cathode materials (α\alpha-MnO2_2 and V2_2O5_5) as well as some potential alternatives (MoS2_2, ZrP2_2O7_7, MoO3_3, and FeO2_2) to demonstrate the screening workflow and the decision making process. We show that selection of cathode materials for Zn-ion aqueous rechargeable batteries is a multifaceted problem, and first principle calculations can help to narrow down the search. Despite us being unable to identify a particularly successful cathode material, tools and techniques developed in this work can be applied more broadly to screen a wider array of potential material compositions and structures, with the goal of identifying next generation cathode materials for aqueous rechargeable batteries with the intercalation energy storage mechanism not limited to Zn2+^{2+} ions.
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