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We propose a comprehensive set of indicators (including methods to obtain andanalyse them) for computational screening of candidate cathode materials forrechargeable Zn-ion aqueous batteries relying on Zn$^{2+}$ intercalationprocesses. The indicators capture feasibility of Zn$^{2+}$ intercalation andtransport within the material, the thermodynamic stability of charged anddischarged material structures, electrochemical stability of the cathodematerial and electrolyte, volume expansion, and energy storage capacity. Theapproach was applied to well-known cathode materials ($\alpha$-MnO$_2$ andV$_2$O$_5$) as well as some potential alternatives (MoS$_2$, ZrP$_2$O$_7$,MoO$_3$, and FeO$_2$) to demonstrate the screening workflow and the decisionmaking process. We show that selection of cathode materials for Zn-ion aqueousrechargeable batteries is a multifaceted problem, and first principlecalculations can help to narrow down the search. Despite us being unable toidentify a particularly successful cathode material, tools and techniquesdeveloped in this work can be applied more broadly to screen a wider array ofpotential material compositions and structures, with the goal of identifyingnext generation cathode materials for aqueous rechargeable batteries with theintercalation energy storage mechanism not limited to Zn$^{2+}$ ions.

Computational screening of cathode materials for Zn-ion rechargeable batteries