A theoretical insight into a feasible strategy for the fabrication of borophane.

Abstract

Using comprehensive density functional theory calculations, a novel electrochemical route for synthesizing borophane—the hydrogenated form of borophene—was investigated. By adjusting the charge state of borophene, the activation energy barrier for H2 dissociation was found to decrease markedly to 0.27 eV, while the overall reaction released 2.08 eV of energy in an exothermic process. The metallic nature of borophene allows charge modulation at low energy cost. Computational analysis confirms that the hydrogenation of charged borophene to yield borophane is both kinetically and thermodynamically viable, offering a practical pathway toward fabricating this material for potential nanoelectronic applications.

Mechanism

Electrochemical modulation of borophene's charge state reduces the H2 dissociation energy barrier to 0.27 eV, enabling an exothermic reaction (2.08 eV) that produces borophane through hydrogen molecule decomposition on the borophene surface.