In this paper, the absorption of CO and CO 2 molecules on the two-dimensional structure of borophene has been investigated. Theoretical calculations based on density functional theory shows that the absorption energy of CO and CO 2 molecules on borophene are much higher than that of graphene. Also, by lithium decorated borophene, the absorption energy is increased. So, it can be used as a toxic sensor of CO and CO 2 gases. The monolayer borophene and borophene decorated with lithium is still conductive after absorption of CO and CO 2 molecules. Furthermore, the I-V characteristics based on the non-equilibrium Green's function calculations shows that currently, the limited effect occurs beyond 1.4 V and 2 V for the absorption of CO and CO 2 molecules, respectively. Based on our findings, pure borophene can be used as the detector of CO and CO 2 gas molecules, and decorated borophene with lithium can be used as an absorbent of these toxic gases from the environment.

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