2016/06/08 by Haoyu S. Yu, Donald G. Truhlar · 3 citations
Physics and Astronomy · Materials Science · Chemical Engineering · #Advanced Chemical Physics Studies #Catalytic Processes in Materials Science #Catalysis and Oxidation Reactions
paper · doi:10.1002/anie.201604670
openalex publication_date 2016/06/08 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/01
In a recent paper, Wang et al. found an iridium-containing compound with a formal oxidation state of 9. This is the highest oxidation state ever found in a stable compound. To learn if this is the highest chemical oxidation state possible, Kohn-Sham density functional theory was used to study various compounds, including PdO4 (2+) , PtO4 (2+) , PtO3 F2 (2+) , PtO4 OH(+) , PtO5 , and PtO4 SH(+) , in which the metal has an oxidation state of 10. It was found that PtO4 (2+) has a metastable state that is kinetically stable with a barrier height for decomposition of 31 kcal mol(-1) and a calculated lifetime of 0.9 years. All other compounds studied would readily decompose to lower oxidation states.