Dai JY, Yuan JM, Giannozzi P

The adsorption of several common gas molecules over boron-, nitrogen-, aluminum-, and sulfur-doped graphene was theoretically studied using density-functional theory. B- and N-doped graphene retain a planar form, while Al and S atoms protrude out of the graphene layer. We find that only NO and NO2 bind to B-doped graphene, while only NO2 binds to S-doped graphene. Al-doped graphene is much more reactive and binds many more gases, including O-2. We suggest that B- and S-doped graphene could be a good sensor for polluting gases such as NO and NO2. (C) 2009 American Institute of Physics. [doi: 10.1063/1.3272008]