Journal
RSC ADVANCES
Volume 7, Issue 32, Pages 20049-20056Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6ra28268g
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Funding
- National Research Foundation of Korea Grant - Korean Government [NRF-2016R1A2B4013374, 2016R1C1B1009452]
- Energy Efficiency & Resources Core Technology Program of the KETEP from the Ministry of Trade, Industry Energy [20152020106550]
- National Research Foundation of Korea [2016R1C1B1009452] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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Phosphite derivatives are well known as cathode electrolyte interphase (CEI)-forming additives for greatly enhancing the performance of cathode materials for use in high-voltage Li-ion batteries. Our computational screening suggests four phosphite molecules as promising candidates for effective CEI-forming electrolyte additives on the basis of density functional theory (DFT)-based calculations of their redox potentials and chemical reactivities with a hydrogen fluoride (HF) molecule. Our computational screening protocol provides a fast and inexpensive method for the development of novel CEI-forming electrolyte additives for use in high-voltage Li-ion batteries.
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