First-principles study of molecule adsorption on Ni-decorated monolayer MoS 2

The interactions between four different gas molecules (methanol, o -xylene, p -xylene and m -xylene) and Ni-decorated monolayer MoS 2 were investigated by means of density functional computations to exploit its potential application as a gas sensor. The electronic properties of the Ni-decorated monolayer MoS 2 and gas molecule (adsorbent–adsorbate properties) strongly depend on the Ni-decorated monolayer MoS 2 structure and the molecular configuration of the adsorbate. The adsorption properties of volatile organic compound (VOC) molecules on Ni-decorated MoS 2 has been studied taking into account the parameters such as adsorption energy, energy bandgap, density of states, and Mulliken charge transfer. All three xylene isomers showed considerably stronger adsorption on the Ni-decorated monolayer MoS 2 than the methanol. Among them, p -xylene was found to have the highest adsorption energy and charge transfer value in interaction with the Ni-decorated monolayer MoS 2 . The adsorption energy shows a significant improvement after nickel decoration for xylene adsorption. Therefore, the adsorption of xylene vapor on Ni-decorated monolayer MoS 2 was found to be favorable comparing to other VOC molecules.