Volatile organic compounds gas molecule adsorption on Fe-MoS2 monolayer: The first-principles study

摘要

In this paper, the adsorption properties of Toxic volatile organic compounds gas molecules (C6H6, C2H4O, C2H3Cl and CH3CHO) on MoS2 and Fe -MoS2(Fe-MoS2) were investigated using a first principles approach. we reported that Fe doped monolayer MoS2 nanomaterials were a promising approach to improve their gas sensing perfor-mance. The adsorptions of Toxic volatile organic compounds gas molecules (C6H6, C2H4O, C2H3Cl and CH3CHO) gas molecule on Fe-MoS2 were studied in terms of adsorption energy, charge transfers, band structures, and charge density differences. The result suggested that the adsorption of VOCs gas molecule on the Fe-MoS2 monolayer was energetically favorable, which gives rise to the most stable configurations. Besides, the VOCs gas molecule was physisorbed on the monolayer surface due to the weak interaction between them and Fe-MoS2 monolayer. Most notably, the Fe-MoS2 monolayer might be a great candidate for low-cost, highly active, and stable catalysts and gas sensors, providing an avenue to facilitate the design of highly active MoS2-based two-dimensional gas sensor.

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