Electronic Frontiers of borophene: a computational mini-review on properties and emerging applications

Abstract

The search for 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 a 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 applications such as lithium- and magnesium-ion batteries, 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 been achieved by methodically tweaking surface chemistry, doping techniques, and electronic structure. In the future, this minireview might be useful to the scientific community that connects computational insights with practical applications, emphasizing the theoretically predicted potential of borophene for energy conversion and storage applications.