Adsorption of NO2 on monolayer MoS2 doped with Fe, Co, and Ni, Cu: A computational investigation

• Published in: Chemical physics letters 2020-09, Vol.755, p.137768, Article 137768
• Main Authors: Xiao, Zhen, Wu, Wei, Wu, Xiangwei, Zhang, Youfa
• Format: Article
• Language: English
• Subjects: Adsorption energy; Band structures; Charge transfer; Electronic structure; Monolayer MoS2; NO2 gas molecule
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2020.137768

[Display omitted] •Due to the data show that we also found that the best adsorption site is the center for Fe, Co, and Ni, Cu -doped MoS2.•Fe, Co, and Ni, Cu -doped monolayer MoS2 has a great effect for adsorption on NO2 gas molecule, especially in NO2 gas molecule is stronger adsorbed on Fe doped monolayer MoS2.•Fe-MoS2 are attributed to the strong mixture between TM-nd orbital and molecular orbital of gas molecule, which effectively activates the adsorbed NO2 gas molecule. Here, we reported that Fe, Co, and Ni,Cu -doped monolayer MoS2 nanomaterials were a promising approach to improve their gas sensing performance. The adsorptions of NO2 gas molecule on Fe, Co, and Ni,Cu -doped monolayer MoS2 were studied in terms of adsorption energy, charge transfers, band structures, and charge density differences. The result suggested that the adsorption of NO2 gas molecule on the Fe-MoS2 monolayer was energetically favorable, which gives rise to the most stable configurations. Besides, the NO2 gas molecule was physisorbed on the monolayer surface due to the weak interaction between them and Fe, Co, and Ni,Cu -doped MoS2 monolayer. Most notably, the Fe -doped 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.