TY - JOUR
T1 - Sulfur dioxide adsorbed on graphene and heteroatom-doped graphene
T2 - A first-principles study
AU - Shao, Li
AU - Chen, Guangde
AU - Ye, Honggang
AU - Wu, Yelong
AU - Qiao, Zhijuan
AU - Zhu, Youzhang
AU - Niu, Haibo
PY - 2013
Y1 - 2013
N2 - 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.
AB - 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.
KW - Solid State and Materials
UR - https://www.scopus.com/pages/publications/84878522343
U2 - 10.1140/epjb/e2012-30853-y
DO - 10.1140/epjb/e2012-30853-y
M3 - 文章
AN - SCOPUS:84878522343
SN - 1434-6028
VL - 86
JO - European Physical Journal B
JF - European Physical Journal B
IS - 2
M1 - 54
ER -