The paper “Computational investigation of the oxidation reactions of S₃ and S₄ with O₂” has been published in the “Journal of Sulfur Chemistry”.
As part of the Sulphurreal project, Nadia Sebbar, Henning Bockhorn and Dimosthenis Trimis from the Karlsruhe Institute of Technology (KIT) focused in this study exclusively on sulphur oxidation – an area on which only a few studies have focused. The present research aims to develop detailed sulphur oxidation mechanisms that exclude hydrocarbons and hydrogen.
Investigation of the oxidation reactions of S₃ and S₄ systems
The work is motivated by the development of a closed solar-driven energy cycle in which sulphur serves as an energy carrier. The present study investigates the oxidation reactions of the ¹S₃ + ³O₂ and ¹S₄ + ³O₂ systems, including oxygen attack at both terminal and non-terminal sulphur atoms. Using three quantum chemistry methods, the kinetic parameters and product distributions of the S₃/O₂ and S₄/O₂ reaction systems were examined.
In addition, a detailed thermodynamic analysis of the formation, isomerisation, and decomposition reactions, which included the evaluation of reactants, transition states, intermediates, and products were conducted. This study concludes that both reaction systems produce ¹SSO₂, ³SO, ¹SO₂, and ³S as final products.
Published in the “Journal of Sulfur Chemistry”
The “Journal of Sulfur Chemistry” is an international journal dedicated to sulphur chemistry, with a strong focus on applications in various fields. It publishes high-quality reviews, research papers, and communications in areas like organic and inorganic chemistry, industrial chemistry, materials, biological chemistry, and interdisciplinary studies related to sulphur. The journal welcomes papers on theoretical, physical, mechanistic, or synthetic aspects of sulphur chemistry, aiming to serve both academic and industrial chemists. The journal is overseen by an international Editorial Board ensuring rigorous peer review.
Read the full paper here: https://doi.org/10.1080/17415993.2026.2659134