Adsorption of NO2 and NH3 on single-atom (Co, Pd, Pt)-decorated 2H-MoS2 monolayer: A DFT study

The single-atom decoration has attracted significant research interest by virtue of its critical role in modulating the electronic structure of transition metal dichalcogenides, and has been widely used in the fields of single-atom catalysis. Herein, we investigated the structures, electronic properties, and gas adsorption performance of single-atom (Co, Pd, Pt)-decorated 2H-MoS2 monolayer for adsorption of typical toxic gases, NO2 and NH3, using spin-polarized density functional theory calculations. The results indicate that the decorated metal atoms substantially improved the activity and electronic properties of the MoS2 monolayer, and further enhanced the adsorption and sensing performance for NO2 and NH3. The Pd-MoS2 monolayer is found to be a promising highly efficient gas sensing material for both gases in the temperature range of 400–500 K. On the other hand, the Co-MoS2 and Pt-MoS2 monolayers are not suitable for gas sensing applications, however, they can be considered as gas capture materials. These findings privide valuable references for the design and development of single-atom decorated MoS2 monolayer as high-performing gas sensing or scavenging materials for environmental monitoring and other related applications.