First principles study of a ZnO borophene Ti3C2Tx MXene ternary heterostructure anode for lithium ion batteries

Abstract

Here we propose a ZnO–borophene–MXene ternary heterostructure that synergistically integrates a metallic electron reservoir, a high-affinity lithium-binding layer, and a semiconducting charge mediator to overcome the intrinsic limitations of conventional binary anode materials. Herein, we present a comprehensive first-principles investigation of a novel ternary heterostructure composed of zinc oxide (ZnO), borophene, and Ti₃C₂Tₓ MXene as a promising anode candidate for lithium-ion batteries. Employing density functional theory calculations combined with ab initio molecular dynamics simulations, we systematically examined the structural stability, electronic properties, lithium adsorption behavior, and diffusion kinetics of this unprecedented material combination. Our results reveal that the ZnO-borophene-MXene heterostructure exhibits a theoretical specific capacity of 987 mAh/g, significantly surpassing conventional graphite anodes (372 mAh/g). The synergistic interaction between the three components establishes multiple lithium adsorption sites with binding energies ranging from − 1.89 to -2.34 eV, while maintaining an ultralow diffusion barrier of 0.31 eV. Electronic structure analysis demonstrates strong interfacial charge transfer that enhances electrical conductivity and structural integrity during lithiation cycles. The borophene interlayer serves as a highly active catalytic medium that facilitates charge redistribution, while the MXene framework provides excellent electronic pathways and mechanical stability. This computational study not only validates the feasibility of ZnO-borophene-MXene as a frontier anode material but also establishes fundamental design principles for future ternary two-dimensional heterostructures in energy storage applications.