Eur. Phys. J. B (2013) 86: 54
https://doi.org/10.1140/epjb/e2012-30853-y

Regular Article

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

^a e-mail: hgye@mail.xjtu.edu.cn

Received: 19 September 2012
Received in final form: 14 December 2012
Published online: 13 February 2013

Abstract

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.