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A quantum-chemical study on the discharge reaction mechanism of lithium-sulfur batteries

✍ Scribed by Wang, Lijiang; Zhang, Tianran; Yang, Siqi; Cheng, Fangyi; Liang, Jing; Chen, Jun

Book ID
120377661
Publisher
Elsevier
Year
2013
Tongue
English
Weight
948 KB
Volume
22
Category
Article
ISSN
2095-4956

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## Abstract The reaction mechanism of OBrO with OH has been studied using the B3LYP/6‐311+G(d,p) and the high‐level electron‐correlation CCSD(T)/6‐311+G(d,p) at single‐point. The results show that the title reaction could probably proceed by four possible schemes, generating HOBr+O~2~, HBr+O~3~, Br