Doping and vacancy effects of graphyne on SO2 adsorption.

The adsorption of sulfur dioxide (SO 2 ) 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. SO 2 adsorption was obviously affected by modification of graphyne. SO 2 weakly 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 SO 2 adsorption. The strongly chemisorbed SO 2 at these active sites caused deformation of the graphyne structure and electron redistribution, which induced changes in the conductivity and magnetism of graphynes. [ABSTRACT FROM AUTHOR]