Binding of multiple SO2 molecules to small gold cluster anions (AuN−, AuNOH−, N = 1‐8). Issue 19 (9th June 2019)

• Record Type: Journal Article
• Authors: Reina, Miguel; Wallace, William T.; Wyrwas, Richard B.; Whetten, Robert L.; Martínez, Ana
• Is Part Of: International journal of quantum chemistry. Volume 119:Issue 19(2019)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2019-06-09
• Subjects: anionic small gold clusters -- DFT -- mass spectrometry -- successive SO2 adsorption; Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.25987
• Languages: English
• ISSNs: 0020-7608

Abstract

Abstract: The binding of SO2 on gas‐phase gold cluster anions, AuN −, and their hydroxide counterparts, AuN OH −, have been studied using density functional theory combined with flow reactor/time‐of‐flight mass spectrometry techniques. SO2 is adsorbed on all of the AuN − and AuN OH − clusters ( N = 1‐8) and the hydroxide clusters are more active than the bare anionic clusters. Successive additions of SO2 molecules (up to four) have been analyzed. In all cases, anionic clusters are shown to bind multiple SO2 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 SO2 binding motifs on these clusters are present. These results provide important insight for the potential use of these anionic clusters as SO2 hunters . Abstract : Density functional theory and flow‐reactor experiments are used to study the adsorption of SO2 on gas‐phase small gold cluster anions and their hydroxide derivatives. All clusters adsorb up to four SO2 molecules, and the gold‐hydroxide clusters are more active for SO2 adsorption.