LAUSR

Abstract Nitrogen dioxide (NO 2 ) is a chemical compound produced in large amounts as a byproduct of combustion in vehicles and industrial processes. In its gas form, it is harmful to both human health and the environment causing acid rain, greenhouse effects, and a variety of respiratory symptoms. Hence, significant effort has been put into its detection and removal including studies on low-dimensional layered materials. Those have shown that molecules of NO 2 have a good affinity for surfaces of molybdenum disulfide (MoS 2 ). This allows for NO 2 detection, however, the interaction is too weak for its effective accumulation or subsequent catalysis. Consequently, this work investigates, employing density functional theory, doping of MoS 2 for enhanced NO 2 adsorption, and the extent to which it affects the molecule. The results show that the strength of molecule-substrate interaction depends on the changes in the orbital population of the dopant. This results in different adsorption configurations with varying energies and molecule-substrate charge transfers. The changes allow Cl-MoS 2 to be more suitable for detection, and Ge-MoS 2 accumulation of NO 2 . Also, due to the interaction strength, the Si and P doped monolayers facilitate dissociation of NO 2 into NO. Thus, tuning the potential of MoS 2 for surface catalysis.