New Insights on Singlet Oxygen Release from Li-Air Battery Cathode: Periodic DFT Versus CASPT2 Embedded Cluster Calculations.

ABSTRACT: Li-air batteries are a promising energy storage technology for large-scale applications, but the release of highly reactive singlet oxygen (¹O₂) during battery operation represents a main concern that sensibly limits their effective deployment. An in-depth understanding of the reaction mechanisms underlying the ¹O₂ formation is crucial to prevent its detrimental reactions with the electrolyte species. However, describing the elusive chemistry of highly correlated species such as singlet oxygen represents a challenging task for state-of-the-art theoretical tools based on density functional theory. Thus, in this study, we apply an embedded cluster approach, based on CASPT2 and effective point charges, to address the evolution of ¹O₂

SUBMITTER: Fasulo F 

PROVIDER: S-EPMC10413853 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature