Advancing the Technology of Lithium, Magnesium, and Aluminum‐Ion Batteries via Chromium Ditelluride as a Novel Anode Material

ABSTRACT The pursuit of novel anode materials that offer high storage capacity, hasty ionic transport, good cyclic stability, and material recyclability is at the core of the research activities. In this study, we uncovered the potential of 2D puckered chromium ditelluride (CrTe 2 ) as a novel anode material for multivalent metal‐ion batteries employing Li ions, Mg ions, and Al ions. The structural and dynamical stability of the material was ensured via formation energy and phonon dispersion curves. The optimal anodic properties of the material were systematically analyzed, with a focus on its structural properties, electronic characteristics, adsorption sites, diffusion barriers, and storage capability. The exothermic interactions of Li, Mg, and Al with host CrTe 2 demonstrated its suitability for the intercalation process in respective monovalent, divalent, and trivalent ion batteries. The storage capacity of the material appeared as 1745 mAh g – 1 for LIBs, 872 mAh g ‐1 for MIBs, and 785 mAh g – 1 for AIBs. The open‐circuit voltage is found as 0.76 V for Li, 0.97 V for Mg, and 0.62 V for Al. The diffusion barriers faced by Li, Mg, and Al atoms are found to be low at 0.26 eV, 0.55 eV, and 0.42 eV, respectively, which points to the rapid charging capability of the battery. Furthermore, the electronic transport properties of the host material are also studied using a combined density functional theory (DFT) and Green's function method (DFT‐GF). The findings of this study indicate that CrTe 2 has the potential for utilization as a promising anode material for the development of high‐performance Li, Mg, and Al‐ion batteries.