Enhanced lithium storage in the novel ZrNbCO2 Janus MXene

Gonzalo F.M.; Laranjeira J.A.S.; Rivera V.J.R.; Martins N.F.; Sambrano J.R.; Piotrowski M.J.; Flores E.M. · Surfaces and Interfaces (2025) · DOI: 10.1016/j.surfin.2025.107541

Resumen

The growing demand for efficient energy storage has intensified the search for anode materials in Lithium-ion Batteries (LIBs). This study reports the design and analysis of ZrNbCO2 Janus MXene using first-principles density functional theory (DFT). The thermal, dynamical, and mechanical stabilities of ZrNbCO2 and its performance as an anode material for LIBs were systematically evaluated. Li adsorption characteristics on both terminations (Zr[sbnd]O and Nb[sbnd]O) of the Janus surface were also investigated, validating adsorption energies of −3.22eV (Zr[sbnd]O side) and −3.30eV (Nb[sbnd]O side). Diffusion kinetics were also studied, with energy barriers of 89 meV and 202 meV and diffusion coefficients of 1.33×10−7 cm2/s and 5.71×10−9 cm2/s for the Zr[sbnd]O and Nb[sbnd]O surfaces, respectively. The ZrNbCO2 structure accommodates up to 54 Li atoms (Li6ZrNbCO2), corresponding to a high theoretical storage capacity of 596.07 mAh/g. The open-circuit voltage (OCV) profile was analyzed, obtaining an average OCV of 1.05 V, which is suitable for Li-ion battery applications. This way, ZrNbCO2 Janus MXene exhibits strong potential as a next-generation anode material for high-performance Lithium-ion batteries.

Instituciones: Universidad Nacional Jorge Basadre Grohmann