Hybrid G/BN@2H-MoS2 Nanomaterial Composites: Structural, Electronic and Molecular Adsorption Properties

Hybrid structures often possess superior properties to those of their component materials. This arises from changes in the structural or physical properties of the new materials. Here, we investigate the structural, electronic, and gas-adsorption properties of hybrid structures made from graphene/hexagonal boron nitride and 2H-molybdenum disulfide (G/BN@MoS2) monolayers. We consider hybrid systems in which the G/BN patch is at the Mo plane (model I) and the S plane (model II). We find that the implanted hexagon of G or BN in MoS2 alters its electronic properties: G@MoS2 (I,II) are metallic, while BN@MoS2 (I) is an n-type conducting and BN@MoS2 (II) is semiconducting. We study the molecular adsorption of some diatomic gases (H2, OH, N2, NO, CO), triatomic gases (CO2, NO2, H2S, SO2), and polyatomic gases (COOH, CH4, and NH3) on our hybrid structures while considering multiple initial adsorption sites. Our results suggest that the hybrid systems may be suitable materials for some applications: G@MOS2 (I) for oxygen reduction reactions, BN@MoS2 (I,II) for NH3-based hydrogen production, and G@MoS2 (I) and BN@MoS2 (I,II) for filtration of No, Co, SO2, H2S, and NO2.