http://chineseinput.net/에서 pinyin(병음)방식으로 중국어를 변환할 수 있습니다.
변환된 중국어를 복사하여 사용하시면 됩니다.
과리튬 층상 산화물 양극재의 성능 향상을 위한 도펀트의 전산 스크리닝
강승표(Seungpyo Kang),박현규(Hyungyu Park),정진영(Jinyoung Jeong),박태현(Taehyun Park),나성민(Sungmin Na),안현진(Hyunjin An),박광진(Kwangjin Park),민경민(Kyoungmin Min) 대한기계학회 2023 대한기계학회 춘추학술대회 Vol.2023 No.11
Over-lithiated layered oxide (OLO) enables enhanced specific capacity with additional Li-ion in the transition metal. Nevertheless, extreme delithiation causes reversible oxygen redox and structural modifications, resulting in undesirable potential and capacity losses during charge/discharge cycles. To solve this problem, a doping strategy was used. Computational screening based on first-principles calculations was performed to select the ideal dopant. Li₁ ₄Ni₀ <SUB>25</SUB>Co₀ ₁Mn0 <SUB>65</SUB>O₂ ₄ is used to confirm the improvement in structural and electrochemical performance of the considered dopants. During screening, the criteria of formation energy and volume change are considered. Among the initial 29 candidates, 21 dopants can improve the electrochemical performance of the pristine structure. The top five candidates are Sr, Ba, Ca, Rh, and Ta. This research can accelerate development of stable and high-performance cathode for lithium-ion batteries.