Electronic Frontiers of Borophene: A Computational MiniReview on Properties and Emerging Applications

Abstract

The search of sustainable energy technologies is mostly driven by the development of new materials for effective energy conversion and storage. Among newly developed two-dimensional (2D) systems, Borophene, a polymorphic boron monolayer, is notable for mechanical anisotropy, metallic conductivity, strong surface reactivity, and adjustable electronic characteristics. This minireview shows an comprehensive analysis of recent computational studies, primarily using density functional theory (DFT) and molecular dynamics (MD) simulations, that investigated the performance of Borophene in both electrochemical energy storage and electrocatalysis in the applications such as its potential in lithium- and magnesium-ion batteries, as well as CO2 Capture and Reduction, hydrogen evolution reaction (HER), oxygen evolution and reduction reactions (OER/ORR), and nitrogen reduction reaction (NRR). Computational modelling provides atomic-level insights into ion diffusion, adsorption energetics, reaction pathways, and electronic structure thereby guiding the rational design of materials. The optimization of material performance and stability under practical settings has evolved by methodically tweaking surface chemistry, doping techniques, and electronic structure. This minireview connects computational insights with practical applications, emphasizing the potential of Borophene as a multifunctional material for advanced energy conversion and storage technologies.