Quantum chemistry study of the oxidation-induced stability and decomposition of propylene carbonate-containing complexes
Literature Information
Yating Wang, Oleg Borodin, Wenna Huang
Oxidation-induced decomposition reactions of the representative complexes of propylene carbonate (PC)-based electrolytes were investigated using density functional theory (DFT) and a composite G4MP2 method. The cluster-continuum approach was used, where the oxidized PCn cluster was surrounded by the implicit solvent modeled via a polarized continuum model (PCM). The oxidative stability of the PCn (n = 2, 3, and 4) complexes was found to be around 5.4–5.5 V vs. Li+/Li, which is not only lower than the stability of an isolated PC but also lower than the stability of the PC–PF6−, PC–BF4− or PC–ClO4− complexes surrounded by the implicit solvent. The oxidation-induced decomposition reactions were studied. The decomposition products of the oxidized PC2 contained CO2, acetone, propanal, propene, and carboxylic acid in agreement with the previous experimental studies.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










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