Binding of multiple SO₂ molecules to small gold cluster anions (Au_N⁻, Au_NOH⁻, N = 1‐8)

Abstract

The binding of SO 2 on gas-phase gold cluster anions, Au N − , and their hydroxide counterparts, Au N OH − , have been studied using density functional theory combined with flow reactor/time-of-flight mass spectrometry techniques. SO 2 is adsorbed on all of the Au N − and Au N OH − clusters (N = 1-8) and the hydroxide clusters are more active than the bare anionic clusters. Successive additions of SO 2 molecules (up to four) have been analyzed. In all cases, anionic clusters are shown to bind multiple SO 2 molecules. Theoretical analyses are in agreement with the experimental results,showing that the addition of more than one molecule is thermodynamically favorable.Larger clusters do not necessarily absorb more molecules, as different SO 2 binding motifs on these clusters are present. These results provide important insight for the potential use of these anionic clusters as SO 2 hunters. K E Y W O R D Sanionic small gold clusters, DFT, mass spectrometry, successive SO 2 adsorption

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