Surface-functionalized two-dimensional (2D) materials have garnered considerable interest owing to their emergent functional properties, including catalytic activity, ferroelectricity, and superconductivity. Here, based on first-principle calculations, we demonstrate that selenium functionalization effectively induces superconductivity in the nonsuperconducting $H$-type ${\mathrm{Mo}}_2\mathrm{B}$ ($H\text{−}{\mathrm{Mo}}_2\mathrm{B}$) monolayer. Three distinct and stable selenized MBene phases—denoted as $H_1$-, $H_2$-, and $H_3\text{−}{\mathrm{Mo}}_2{\mathrm{BSe}}_2$—are systematically identified. The incorporation of selenium significantly elevates the density of states at the Fermi level and strengthens the electron-phonon coupling (EPC). The computed EPC constants $\lambda$ for $H_1$-, $H_2$-, and $H_3\text{−}{\mathrm{Mo}}_2{\mathrm{BSe}}_2$ are 1.04, 0.73, and 1.32, respectively, yielding superconducting transition temperatures ($T_c$) of 17.80, 6.64, and 17.56 K. In addition, a nonzero topological invariant (${\mathbb{Z}}_2$ = 1) and clearly observable edge states collectively evidence nontrivial band topology in selenized ${\mathrm{Mo}}_2\mathrm{B}$ monolayer. These findings not only establish surface functionalization as an effective strategy for activating superconductivity in $H\text{−}{\mathrm{Mo}}_2\mathrm{B}$, but also position the Se-functionalized system as a compelling candidate for investigating the interplay between superconductivity and topological states in 2D materials.

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• Edge states
• Fermi surface
• Superconductivity
• Topological superconductors
• Borides
• Monolayer films
• Topological materials
• First-principles calculations