The positive influence of boron-doped graphyne on surface enhanced Raman scattering with pyridine as the probe molecule and oxygen reduction reaction in fuel cells

Abstract

The impacts of doped B and N atoms on graphyne have been investigated systematically. It is concluded that B substituted graphyne could be a good substrate for surface enhanced Raman scattering (SERS) with pyridine as the probe molecule and it is also beneficial to oxygen reduction reaction (ORR) in fuel cells. The doped B atom will introduce holes to the graphyne, changing the electronic structure of the planer sheet and resulting in local positive charge centers. The positive charged areas on the flat surface will not only attract pyridine to form strong chemical bonds at the interface, enhancing the chemical mechanism of SERS, but also will promote the adsorption of OOH molecule on itself, facilitating ORR in fuel cells. The source of the local high spin density is originated by the unpaired p_z electrons of the carbon atoms in the hexagonal ring close to the doped B atom, which also will contribute to the ORR.