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IPM
30
YEARS OLD

“School of Nano-Sciences”

Paper   IPM / Nano-Sciences / 15663
   School of Nano Science
  Title: First-Principles Study of Molecules Adsorption on the Ni-Decorated Monolayer MoS2
  Author(s):
1 . Maryam Barzegar
2 . Masoud Berahman
3 . Reza Asgari
  Status: To Appear
  Journal: J. Computational Electronics
  Supported by: IPM
  Abstract:
The interactions between four different gas molecules (methanol, o-xylene, p-xylene and m-xylene) and Ni-decorated monolayer MoS2 were investigated by using density functional computations to exploit its potential application as a gas sensor. The electronic properties of the Ni-decorated monolayer MoS2 and gas molecule (adsorbent-adsorbate properties) strongly depend on the Ni-decorated monolayer MoS2 structure and the molecular configuration of the adsorbate. The adsorption properties of volatile organic compound (VOC) molecules on Ni-decorated MoS2 has been studied taking into account the parameters such as adsorption energy and energy band gap, density of states, and Mulliken charge transfer. All three xylene isomers showed considerably stronger adsorption on the Ni-decorated monolayer MoS2 than methanol. P-xylene was found to have the highest total adsorption energy and formed bonds with the decorated monolayer MoS2. The adsorption energy shows a significant improvement after nickel decoration for xylene adsorption. Therefore, the adsorption of xylene vapor on Ni-decorated monolayer MoS2 was found to be favorable comparing to other VOC molecules.

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