Sulfur dioxide adsorbed on graphene and heteroatom-doped graphene: a first-principles study
Department of Applied Physics and the MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, Xi’an Jiaotong University, Xi’an, Shaanxi 710049, P.R. China
Received: 19 September 2012
Received in final form: 14 December 2012
Published online: 13 February 2013
The adsorption of sulfur dioxide (SO2) on intrinsic graphene and heteroatom-doped (B, N, Al, Si, Cr, Mn, Ag, Au, and Pt) graphene samples was theoretically studied using first-principles approach based on density functional theory to exploit their potential applications as SO2 gas sensors. The structural and electronic properties of the graphene-molecule adsorption adducts are strongly dependent on the dopants. SO2 molecule is adsorbed weakly on intrinsic graphene, and B-, N-doped graphene; in general, strong chemisorption is observed on Al-, Si-, Cr-, Mn-, Ag-, Au-, and Pt-doped graphene. The adsorption mechanisms are discussed from charge transfers and density of states. This work reveals that the sensitivity of graphene-based chemical gas sensors for SO2 can be drastically improved by introducing appropriate dopant, and Cr, as well as Mn, may be the best choices among all the dopants.
Key words: Solid State and Materials
© EDP Sciences, Società Italiana di Fisica and Springer-Verlag, 2013