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Exploring the hydrogen evolution reaction performance on a borophene monolayer

Jing Liu* and Axel Gro߆

  • Institute of Theoretical Chemistry, Ulm University, Mez-Starck-Haus, Oberberghof 7, 89081 Ulm, Germany

  • *Contact author: jing-1.liu@uni-ulm.de
  • †Contact author: axel.gross@uni-ulm.de
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Phys. Rev. Materials 10, 035801 – Published 5 March, 2026

DOI: https://doi.org/10.1103/kk8v-1b2l

Abstract

Borophene, a unique two-dimensional boron-based material with a graphenelike structure, has attracted growing interest due to its special configurations and remarkable physical and chemical properties. This study focuses on four different borophene phases: α, β12, γ3, and trigonal, and systematically investigates their hydrogen evolution reaction (HER) performance. By using density functional theory (DFT), we evaluate the intrinsic catalytic activity of freestanding borophene monolayers as well as the influence of an Ag(111) substrate on their HER behavior. The results indicate that the freestanding α, β12, and γ3 phases exhibit excellent HER activity, characterized by optimal Gibbs free energies for hydrogen adsorption. Especially, the on-top site with the lowest coordination number is identified as the most active site. However, interaction with the Ag(111) support significantly modifies the hydrogen binding, leading to suppressed HER performance in these phases. In contrast, the trigonal phase displays relatively poor HER performance, attributed to its fully saturated bonding environment, while the silver substrate significantly modifies its geometric configuration and slightly enhances the HER performance. This work highlights both the promising intrinsic HER potential of borophene monolayers and the critical impact of substrate interactions, guiding the design of efficient borophene-based electrocatalysts.

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Phys. Rev. Materials 10, 035801– Published 5 March, 2026
  • Received 13 October 2025
  • Revised 22 December 2025
  • Accepted 17 February 2026
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