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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]