title: Doping and vacancy effects of graphyne on SO2adsorption.
abstract: The adsorption of sulfur dioxide (SO2) on pristine and modified graphyne (including boron- or nitrogen- doping and introducing a single carbon atom defect) was investigated by density functional theory calculations. The structural, electronic, and magnetic properties of graphyne were changed according to the dopant atom site of doping and vacancy. SO2adsorption was obviously affected by modification of graphyne. SO2weakly interacted with pristine and nitrogen-doped graphynes. Boron doping at the sp-hybridized carbon site and introducing a single carbon atom vacancy in graphyne brought about a dramatic enhancement in SO2adsorption. The strongly chemisorbed SO2at these active sites caused deformation of the graphyne structure and electron redistribution, which induced changes in the conductivity and magnetism of graphynes.
authors.affiliation: Department of Chemistry, Sungkyunkwan University, Suwon 16419, Republic of Korea.
authors.forename: Sunkyung
authors.initials: S
authors.lastname: Kim
authors.affiliation: Department of Chemistry, Sungkyunkwan University, Suwon 16419, Republic of Korea. Electronic address: jinylee@skku.edu.
authors.forename: Jin Yong
authors.initials: JY
authors.lastname: Lee
keywords: Adsorption; Defect; Doping; Graphyne; Sulfur dioxide (SO(2))