| 학회 |
한국공업화학회 |
| 학술대회 |
2018년 가을 (10/31 ~ 11/02, 제주국제컨벤션센터(ICC JEJU)) |
| 권호 |
22권 2호 |
| 발표분야 |
에너지저장.변환_포스터 |
| 제목 |
DFT calculations for role of non-aqueous electrolyte solvents in Li-O2 batteries |
| 초록 |
The DFT calculations were performed to investigate the role of non-aqueous solvent for the oxygen reduction reaction kinetics in Li-air batteries. The LiCF3SO3/DMSO electrolyte was primarily assumed to be the most favorable for ORR kinetics from the IR analysis. The thermodynamic properties of the ORR reactions held during the formation of superoxide (O2-) ion and the sole discharge products lithium peroxide (Li2O2), and lithium oxide (Li2O) were calculated and analyzed to study the ORR kinetics of the stable salt LiCF3SO3 with three solvents namely dimethoxyethane (DME), dimethyl sulfoxide (DMSO), and acetonitrile (MeCN). The key role of LiCF3SO3/DMSO electrolyte compared to LiCF3SO3/DME and LiCF3SO3/MeCN was observed both in the gas and solution (water) phases. |
| 저자 |
임종현, Mahesh Datt Bhatt, 이진용
|
| 소속 |
성균관대 |
| 키워드 |
DFT; ORR
|
| E-Mail |
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