The strong bond energy and short bond length of N$\equiv$N triple bond make it a challenging target for synthesizing nitrogen-rich compounds. However, recent research has successfully fabricated atomic-thick BeN₄ layers under high pressure (Bykov et al., 2021). Beryllonitrene, a new 2D material, consists of a Be atom and polymeric nitrogen chains and has anisotropic Dirac cones located near the Fermi level. This distinguishes it from graphene, which has isotropic Dirac cones, bulk PtTe₂ and 2D borophene, which have Dirac cones located far from the Fermi energy. The anisotropic Dirac cones in beryllonitrene result in ultrahigh carrier mobility and the potential for direction-dependent quantum devices. In this study, we systematically investigated the hydrogen evolution reaction (HER) catalytic activity of nitrogen-rich, non-precious BeN₄ monolayer using first-principles DFT calculations. Our results demonstrate that BeN₄ monolayer is thermally stable, and Be vacancy is the most energetically favorable site for hydrogen adsorption. We also found the Gibbs free energy ($\Delta G_{\mathrm{H}}^{\ast }$) of H${}^{\ast }$ coverage can be tuned to an optimal value of $\left|\Delta G_{\mathrm{H}}^{\ast }\right|\le$ 0.2 eV through strain engineering, significantly enhancing the HER electrocatalytic activity of BeN₄ monolayer. Furthermore, we examined both the homolytic Tafel reaction and heterolytic Heyrovsky reaction for HER mechanism using reaction kinetics and AIMD simulations. These findings can contribute to the development of high-performance, non-precious, and nitrogen-rich 2D catalysts for HER in future research.

N的强键能和短键长$\equiv$N 三键使其成为合成富氮化合物的具有挑战性的目标。然而，最近的研究已经成功地在高压下制造了原子厚的 BeN _{4层（Bykov 等人，2021）。}Berylonitrene 是一种新型二维材料，由 Be 原子和聚合氮链组成，在费米能级附近具有各向异性狄拉克锥。这将其与石墨烯区分开来，石墨烯具有各向同性的狄拉克锥、块体 PtTe ₂和二维硼烯，其狄拉克锥位于远离费米能量的位置。铍氮烯中的各向异性狄拉克锥导致超高载流子迁移率和方向依赖性量子器件的潜力。在这项研究中，我们系统地研究了富氮非贵重 BeN 的析氢反应 (HER) 催化活性₄单分子层采用第一性原理DFT计算。我们的结果表明，BeN ₄单层具有热稳定性，Be 空位是最有利于氢吸附的能量位点。我们还发现了吉布斯自由能 ($△G_{\mathrm{H}}^{＊}$) 的 H${}^{＊}$覆盖范围可以调整到一个最佳值 $\left|△G_{\mathrm{H}}^{＊}\right|\le$_{0.2 eV通过应变工程，显着提高了BeN 4}单层的HER电催化活性。此外，我们使用反应动力学和 AIMD 模拟检查了 HER 机制的均裂 Tafel 反应和异裂 Heyrovsky 反应。这些发现有助于在未来的研究中开发用于 HER 的高性能、非贵金属和富氮二维催化剂。