DFT study of adsorption density of gas molecules in 2D materials

In this work we explore the possibility of using a modified version of the Langmuir adsorption model to describe the adsorption of gas molecules in 2D structures. With this aim in mind, the density of adsorption of NH 3 and N 2 in MoS 2 has been calculated. In order to do that, we have performed several DFT calculations, whose results are used as inputs for the presented model. We also explore the model limitations and future applications. • A statistical physics-based model for gas adsorption has been presented. • It is possible to compute the density of adsorption of gas molecule in 2D structures. • We have computed the adsorption density of NH 3 and N 2 in MoS 2 monolayer.