Theoretical insight into oxidative decomposition of propylene carbonate in the lithium ion battery.
J Phys Chem B
; 113(15): 5181-7, 2009 Apr 16.
Article
en En
| MEDLINE
| ID: mdl-19354305
ABSTRACT
The detailed oxidative decomposition mechanism of propylene carbonate (PC) in the lithium ion battery is investigated using density functional theory (DFT) at the level of B3LYP/6-311++G(d), both in the gas phase and in solvent. The calculated results indicate that PC is initially oxidized on the cathode to a radical cation intermediate, PC(*+), and then decomposes through three pathways, generating carbon dioxide CO(2) and radical cations. These radical cations prefer to be reduced on the anode or by gaining one electron from PC, forming propanal, acetone, or relevant radicals. The radicals terminate by forming final products, including trans-2-ethyl-4-methyl-1,3-dioxolane, cis-2-ethyl-4-methyl-1,3-dioxolane, and 2,5-dimethyl-1,4-dioxane. Among all the products, acetone is most easily formed. The calculations in this paper give detailed explanations of the experimental findings that have been reported in the literature and clarify the role of intermediate propylene oxide in PC decomposition. Propylene oxide is one of the important intermediates. As propylene oxide is formed, it isomerizes forming a more stabile product, acetone.
Texto completo:
1
Bases de datos:
MEDLINE
Asunto principal:
Suministros de Energía Eléctrica
/
Propano
/
Simulación por Computador
/
Litio
/
Modelos Químicos
Tipo de estudio:
Prognostic_studies
Idioma:
En
Revista:
J Phys Chem B
Asunto de la revista:
QUIMICA
Año:
2009
Tipo del documento:
Article
País de afiliación:
China