Double transition metal-containing M<sub>2</sub>TiAlC<sub>2</sub> <i>o</i>-MAX phases as Li-ion batteries anodes: a theoretical screening
Xiao Peng, Na Jin, Zifeng Lin
Abstract
Here, thermodynamic stability and lithium storage properties of double transition metal M2TiAlC2 o-MAX phases (M = Cr, V, Mo, Nb, Ta, Hf, Zr, Sc, Y, La) are theoretically investigated by density functional theory (DFT) calculation. M2TiAlC2 with a larger M atomic radius shows larger interlayer space that may benefit the Li-ion intercalation. A promising theoretical capacity of 276.87 mAh g-1 is predicted for Sc2TiAlC2. The low Li-ion diffusion barriers (0.57–0.64 eV) for M2TiAlC2 indicate the possibility to achieve fast Li-ion diffusion that is crucial for designing high-power batteries. This work provides opportunities to explore MAX phases as promising Li-ion storage materials.
Topics & Concepts
Materials scienceIntercalation (chemistry)Lithium (medication)Density functional theoryTransition metalIonAnodeDiffusionAtomic radiusChemical physicsThermodynamicsPhysical chemistryInorganic chemistryComputational chemistryElectrodeChemistryOrganic chemistryCatalysisMedicineBiochemistryPhysicsEndocrinologyMXene and MAX Phase MaterialsAluminum Alloys Composites Properties2D Materials and Applications