Adsorption and dissociation of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si3.svg"><mml:msub><mml:mrow><mml:mi mathvariant="normal">NO</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:math> on <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.svg"><mml:msub><mml:mrow><mml:mi mathvariant="normal">MoS</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:math> doped with p-block elements
Maciej J. Szary, Jakub A. Bąbelek, Dominik M. Florjan
Abstract
Nitrogen dioxide (NO2) 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 NO2 have a good affinity for surfaces of molybdenum disulfide (MoS2). This allows for NO2 detection, however, the interaction is too weak for its effective accumulation or subsequent catalysis. Consequently, this work investigates, employing density functional theory, doping of MoS2 for enhanced NO2 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-MoS2 to be more suitable for detection, and Ge-MoS2 accumulation of NO2. Also, due to the interaction strength, the Si and P doped monolayers facilitate dissociation of NO2 into NO. Thus, tuning the potential of MoS2 for surface catalysis.