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Lithium-ion batteries (LIBs) are ubiquitous in everyday applications.However, Lithium (Li) is a limited resource on the planet and is therefore notsustainable. As an alternative to lithium, earth-abundant and cheapermultivalent metals such as aluminum (Al) and calcium (Ca) have been activelyresearched in battery systems. However, finding suitable intercalation hostsfor multivalent-ion batteries is urgently needed. Open-tunneled oxides are aparticular category of microparticles distinguished by the presence ofintegrated one-dimensional channels or nanopores. This work focuses on twopromising open-tunnel oxides, viz: Niobium Tungsten Oxide (NTO) and MolybdenumVanadium Oxide (MoVO). We find that the MoVO structure can adsorb greaternumbers of multivalent ions than NTO due to its larger surface area anddifferent shapes. The MoVO structure can adsorb Ca, Li, and Al ions withadsorption potential at around 4 to 5 eV. However, the adsorption potential forhexagonal channels of Al ion drops to 1.73 eV because of less channel area. NTOstructure has an insertion/adsorption potential of 4.4 eV, 3.4 eV, and 0.9 eVfor one Li, Ca, and Al, respectively. In general, Ca ion is more adsorbablethan Al ion in both MoVO and NTO structures. Bader charge analysis and chargedensity plot reveals the role of charge transfer and ion size on the insertionof multivalent ions such as Ca and Al into MoVO and NTO systems. Our resultsprovide general guidelines to explore other multivalent ions for batteryapplications.

Open-tunneled oxides as intercalation host for multivalent ion (Ca and Al) batteries: A DFT study