▎ 摘　　要

Molecular sensor applications are used in different fields including environmental monitoring and medical diagnosis. Graphene, a single atomic layer consisting of the hexagonally arranged carbon material, is one of the most promising materials for ideal channels in field-effect transistors to be used as electronic sensing applications owing to its lightweight, mechanical robustness, high electronic conductivity and large surface-to-volume ratio. This paper provides a review of molecular adsorptions, electronic properties and quantum transport of graphene based on the first-principles density-functional study. The adsorption properties of environmentally polluting or toxic molecules and electronic transport of graphene are revealed. The possibility of detecting these molecules selectively is also discussed for designing the graphene-based sensor applications.