Sulfite ion and gold (111) surface interaction mechanism

Abstract

The interaction of a sulfite ion (SO32−) with the Au (111) surface has been studied using density functional theory. The results of the geometry optimization, the charge density distribution, and the density of states showed that sulfite ions exhibit a strong interaction with the Au (111) surface atoms, and they are adsorbed by forming a strong ionic bond that leads to the rearrangement of Au surface atoms. Consequently, this interaction leads to a charge transfer from the sulfite ion to Au surface atoms. The results proved a change in the geometry of the adsorbed sulfite ion, but it is not degraded on the gold surface because of the covalent bonds between sulfur and oxygen atoms.