Experiment and Theory Clarify: Sc⁺ Receives One Oxygen Atom from SO₂ to Form ScO⁺ , which Proves to be a Catalyst for the Hidden Oxygen-Exchange with SO₂.

ABSTRACT: Using Fourier-transform ion cyclotron resonance mass spectrometry, it was experimentally determined that Sc⁺ in the highly diluted gas phase reacts with SO₂ to form ScO⁺ and SO. By ¹⁸ O labeling, ScO⁺ was shown to play the role of a catalyst when further reacting with SO₂ in a Mars-van Krevelen-like (MvK) oxygen exchange process, where a solid catalyst actively reacts with the substrate but emerges apparently unchanged at the end of the cycle. High-level quantum chemical calculations confirmed that the multi-step process to form ScO⁺ and SO is exoergic and that all intermediates and transition states in between are located energetically below the entrance level. The reaction starts from the triplet surface; althou

SUBMITTER: Mercero JM 

PROVIDER: S-EPMC9303259 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature