Stable Hexagonal V₂B₂ Monolayer as a Promising Nonprecious Electrocatalyst for Hydrogen Evolution Reaction: Insights from First-Principles Calculations

Abstract

The development of efficient, cost-effective, and durable electrocatalysts for the hydrogen evolution reaction (HER) is critical for advancing sustainable energy systems and enabling the widespread adoption of hydrogen-based energy technologies. In this study, we discover a stable hexagonal V₂B₂ monolayer that serves as a promising HER catalyst via an unbiased swarm-intelligence structural method as implemented in CALYPSO code. First-principles calculations show that the predicted V₂B₂ monolayer exhibits excellent metallic properties and promising catalytic activity for HER, suggesting CALYPSO's utility for accelerating the discovery of efficient electrocatalysts. Further doping engineering, incorporating transition metals (TM′ = Sc, Y, Ti, Zr, Hf), reveals that the introduction of Sc, Y, and Zr significantly enhances the catalytic performance. Bader charge analysis reveals a linear correlation between the electron gain by the hydrogen atom and ΔG_H*, suggesting that this relationship could serve as an effective descriptor for HER activity in TM'-doped V₂B₂ systems. Our findings provide valuable insights into nonprecious HER electrocatalysts and contribute to a deeper understanding of high catalytic performance in newly proposed 2D HER catalysts.

Keywords

energy materials / simulation / two-dimensional materials

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2025 The Author(s). Energy & Environmental Materials published by John Wiley & Sons Australia, Ltd on behalf of Zhengzhou University.