Two-dimensional superatomic B6O2 monolayer for photocatalytic water splitting

Abstract

Two-dimensional (2D) transition metal dichalcogenides have attracted considerable attention as photocatalysts due to their large specific surface area, tunable bandgaps, and strong light-matter interactions. In this work, we design a MoS 2 -like 2D superatomic B 6 O 2 monolayer, in which octahedral B 6 superatomic units are vertexlinked by oxygen atoms to form a robust covalent framework. Chemical bonding analysis reveals that the stability originates from the covalent B-O bonds and the superatomic B 6 core with the 14-electron (Wade's) rule. Featuring remarkable light absorption coefficients and strain-adjustable band structure, the B 6 O 2 monolayer emerges as a promising candidate for solar-driven water splitting under both acidic and neutral conditions. This work offers a superatomic assembly strategy for engineering 2D materials with tailored photocatalytic functionalities.