1. Adsorption of gas molecules on Cu impurities embedded monolayer MoS2: A first- principles study.
- Author
-
Zhao, B., Li, C.Y., Liu, L.L., Zhou, B., Zhang, Q.K., Chen, Z.Q., and Tang, Z.
- Subjects
- *
GAS absorption & adsorption , *MONOMOLECULAR films , *MOLYBDENUM disulfide , *DENSITY functional theory , *CHARGE transfer , *ELECTRONIC structure , *DIFFUSION barriers - Abstract
Adsorption of small gas molecules (O 2 , NO, NO 2 and NH 3 ) on transition-metal Cu atom embedded monolayer MoS 2 was investigated by first-principles calculations based on the density-functional theory (DFT). The embedded Cu atom is strongly constrained on the sulfur vacancy of monolayer MoS 2 with a high diffusion barrier. The stable adsorption geometry, charge transfer and electronic structures of these gas molecules on monolayer MoS 2 embedded with transition-metal Cu atom are discussed in detail. It is found that the monolayer MoS 2 with embedded Cu atom can effectively capture these gas molecules with high adsorption energy. The NH 3 molecule acts as electron donor after adsorption, which is different from the other gas molecules (O 2 , NO, and NO 2 ). The results suggest that MoS 2 -Cu system may be promising for future applications in gas molecules sensing and catalysis, which is similar to those of the transition-metal embedded graphene. [ABSTRACT FROM AUTHOR]
- Published
- 2016
- Full Text
- View/download PDF