TY - JOUR
T1 - Theoretical studies of the solvent decomposition by lithium atoms in lithium-ion battery electrolyte
AU - Han, Young Kyu
AU - Lee, Sang Uck
AU - Ok, Jong Hoa
AU - Cho, Jeong Ju
AU - Kim, Hyeong Jin
PY - 2002/7/10
Y1 - 2002/7/10
N2 - We have carried out density functional and ab initio calculations on the structure and stability of M-Lin (n = 0, 1, and 2) complexes, where the M = ethylene carbonate (EC), propylene carbonate (PC), vinylene carbonate (VC), ethylene sulfite (ES), and glycol sulfate (GS). Although the molecules are geometrically similar, it is found that the reactions with lithium atoms may provide various reaction products depending upon the structures and stabilities. Reductive decomposition by lithium atoms appears to be in order of the most energetically favorable, ES ∼ GS > EC ∼ PC > VC, and GS > PC ∼ EC ∼ VC > ES for the first and second lithium atom addition reactions to the molecules, respectively. The transition states are also determined and discussed for EC, VC, and ES.
AB - We have carried out density functional and ab initio calculations on the structure and stability of M-Lin (n = 0, 1, and 2) complexes, where the M = ethylene carbonate (EC), propylene carbonate (PC), vinylene carbonate (VC), ethylene sulfite (ES), and glycol sulfate (GS). Although the molecules are geometrically similar, it is found that the reactions with lithium atoms may provide various reaction products depending upon the structures and stabilities. Reductive decomposition by lithium atoms appears to be in order of the most energetically favorable, ES ∼ GS > EC ∼ PC > VC, and GS > PC ∼ EC ∼ VC > ES for the first and second lithium atom addition reactions to the molecules, respectively. The transition states are also determined and discussed for EC, VC, and ES.
UR - http://www.scopus.com/inward/record.url?scp=0037054903&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(02)00853-9
DO - 10.1016/S0009-2614(02)00853-9
M3 - Article
AN - SCOPUS:0037054903
SN - 0009-2614
VL - 360
SP - 359
EP - 366
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 3-4
ER -
