A family of two-dimensional (2D) transition metal borides, referred to as MBenes, is recently emerging as novel materials with great potentials in electronic and energy harvesting applications to the field of materials science and technology. Transition metal borides can be synthesized from chemical exfoliation of ternary-layered transition metal borides, known as MAB phases. Previously it has been predicted that thin pristine 2D Sc-, Ti-, Zr-, Hf-, V-, Nb-, Ta-, Mo-, and W-based transition metal borides with hexagonal phase are more stable than their corresponding orthorhombic phase. Here, using a set of first-principles calculations (at absolute zero temperature), we have examined the geometric, dynamic stability, electronic structures, work function, bond strength, and mechanical properties of the hexagonal monolayer of transition metal borides (M = Sc, Ti, Zr, Hf, V, Nb, Ta, Mo, and W) chemically terminated with F, O, and OH. The results of the formation energies of terminated structures imply that the surface terminations could make a strong bond to the surface transition metals and provide the possibility of the development of transition metal borides with those surface terminations. Except for ScBO, which is an indirect bandgap semiconductor, the other transition metal borides are metallic or semimetal. Particularly, TiBF, ZrBF, and HfBF are metallic systems whose band dispersions close to the Fermi level indicate the coexistence of type-I and type-II nodal lines. Our calculated work functions indicate that 2D transition metal borides with OH (O) functionalization obtain the lowest (highest) work functions. The results of the mechanical properties of the considered structures imply that oxygen functionalized transition metal borides exhibit the stiffest mechanical strength with 248 < E (N m⁻¹) < 348 while non-terminated transition metal borides are generally the weakest systems with 206 < E (N m⁻¹) < 283.

一系列二维 (2D) 过渡金属硼化物，称为 MBenes，最近作为一种新型材料出现，在材料科学和技术领域的电子和能量收集应用中具有巨大潜力。过渡金属硼化物可以通过三元层过渡金属硼化物（称为 MAB 相）的化学剥离来合成。先前已经预测，具有六方相的薄原始 2D Sc-、Ti-、Zr-、Hf-、V-、Nb-、Ta-、Mo-和 W 基过渡金属硼化物比其相应的正交晶系更稳定阶段。在这里，使用一组第一性原理计算（在绝对零温度下），我们检查了几何、动态稳定性、电子结构、功函数、键强度、米= Sc、Ti、Zr、Hf、V、Nb、Ta、Mo 和 W）以 F、O 和 OH 化学终止。末端结构的形成能结果表明，表面末端可以与表面过渡金属形成牢固的结合，并为开发具有这些表面末端的过渡金属硼化物提供了可能性。除了 ScBO 是一种间接带隙半导体，其他过渡金属硼化物都是金属或半金属。特别是 TiBF、ZrBF 和 HfBF 是金属系统，其带色散接近费米能级表明 I 型和 II 型节线共存。我们计算出的功函数表明具有 OH (O) 功能化的 2D 过渡金属硼化物获得最低（最高）功函数。E (N m ^-1 ) < 348 而非封端过渡金属硼化物通常是最弱的系统，206 < E (N m ^-1 ) < 283。