Ab Initio Calculations for Decomposition Mechanism of CH3O(CH2CH2O)NCH3 (N=1-4) by the Attack of O2- Anion

被引：10
|
作者：
Okamoto, Yasuharu [1 ]
Kubo, Yoshimi [2 ]
机构：
[1] NEC Corp Ltd, Smart Energy Res Labs, Tsukuba, Ibaraki 3058501, Japan
[2] Natl Inst Mat Sci, GREEN, Tsukuba, Ibaraki 3050044, Japan
来源：
JOURNAL OF PHYSICAL CHEMISTRY C | 2013年 / 117卷 / 31期
关键词：
LI-AIR BATTERIES; PROPYLENE CARBONATE; MOLECULAR-DYNAMICS; ION BATTERIES; LITHIUM; ELECTROLYTES; DENSITY; STABILITY; LIQUIDS;
D O I：
10.1021/jp404849u
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Ab initio molecular orbital calculations were done to examine C-O bond-breaking reactions in glyme series CH3O(CH2CH2O)(N)CH3 (N = 1-4) by the attack of superoxide anion. We focused our study on N = 4 case where the reaction barrier for the bond break becomes the highest among four glymes. Intrinsic reaction coordinate calculations showed that the barrier height measured from the reaction precursor is 1.087 eV. The value is much higher than that of the analogous bond-breaking reaction in propylene carbonate.
引用
收藏
页码：15940 / 15946
页数：7
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