▎ 摘　　要

The gas sensing performance of graphene could be unusually improved by decoration of various atoms on its sheet based on experimental and theoretical calculations. Considering that, as yet, experimental development on boron decorated graphene (BG) is still very rare; in this investigation, we used first-principle calculations to study the electrochemical properties of pure graphene (PG) in addition to various coverages of BG upon adsorption of CO as a lethal gas. We observe stronger adsorption as well as higher charge transfer in terms of increasing the B-coverage () from CO to graphene. Moreover, adsorption energies are scaled substantially by the rate of coverage attributed to the role of co-adsorption. We also find that all adsorption sites for boron on the graphene substrate lead to the same values at high coverage limit. Our results confirm experimental data on the enhanced gas sensitivity of boron-doped graphene and show that B-decorated manipulation of the graphene layer is potentially very favorable for designing new sensors for toxic gas detection.