본 연구는 밀도 범함수 이론을 이용하여 Li이온전지에 사용되는 Li코발트 산화물에서의 Li이온 삽입 전압과 전도에 관한 것이다. Li이온은 Li코발트 산화물 원자구조의 각 층을 1개씩 채우거나...
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https://www.riss.kr/link?id=A101102304
김대현 (한국기술교육대학교) ; 김대희 (한국기술교육대학교) ; 서화일 (한국기술교육대학교) ; 김영철 (한국기술교육대학교) ; Kim, Dae-Hyun ; Kim, Dae-Hee ; Seo, Hwa-Il ; Kim, Yeong-Cheol
2010
Korean
KCI등재,ESCI
학술저널
290-294(5쪽)
0
0
상세조회0
다운로드국문 초록 (Abstract)
본 연구는 밀도 범함수 이론을 이용하여 Li이온전지에 사용되는 Li코발트 산화물에서의 Li이온 삽입 전압과 전도에 관한 것이다. Li이온은 Li코발트 산화물 원자구조의 각 층을 1개씩 채우거나...
본 연구는 밀도 범함수 이론을 이용하여 Li이온전지에 사용되는 Li코발트 산화물에서의 Li이온 삽입 전압과 전도에 관한 것이다. Li이온은 Li코발트 산화물 원자구조의 각 층을 1개씩 채우거나 한 층을 다 채우고 다음 층을 채울 수 있다. 평균 삽입 전압은 3.48V로 동일하나, 전자가 후자보다 더 유리하였다. 격자상수 c는 Li농도가 0.25보다 작을 때는 증가하였으나, 0.25보다 클 때는 감소하였다. Li농도가 증가하면, Li코발트 산화물에서의 Li이온 전도를 위한 에너지 장벽은 증가하였다. Li이온전지가 방전 중 출력 전압이 낮아지는 현상은 Li농도 증가에 따른 삽입 전압의 감소와 전도 에너지 장벽의 증가로 설명할 수 있었다.
다국어 초록 (Multilingual Abstract)
We performed a density functional theory study to investigate the intercalation voltage and lithium ion conduction in lithium cobalt oxide for lithium ion battery as a function of the lithium concentration. There were two methods for the intercalation...
We performed a density functional theory study to investigate the intercalation voltage and lithium ion conduction in lithium cobalt oxide for lithium ion battery as a function of the lithium concentration. There were two methods for the intercalation of lithium ions; the intercalation of a lithium ion at a time in the individual layer and the intercalation of lithium ions in all the sites of one layer after all the sites of another layer. The average intercalation voltage was the same value, 3.48 V. However, we found the former method was more favorable than the latter method. The lattice parameter c was increased as the increase of the lithium concentration in the range of x < 0.25 while it was decreased as increase of the lithium concentration in the range of x > 0.25. The energy barrier for the conduction of lithium ion in lithium cobalt oxide was increased as the lithium concentration was increased. We demonstrated that the decrease of the intercalation voltage and increase of the energy barrier as the increase of the lithium concentration caused lower output voltage during the discharge of the lithium ion battery.
참고문헌 (Reference)
1 J. Hafner, "Toward Computational Materials Design: The Impact of Density Functional Theory on Materials Research" 31 : 659-, 2006
2 D. Kramer, "Tailoring the Morphology of LiCoO2: A First Principles Study" 21 : 3799-, 2009
3 Y. Takahashi, "Structure and Electron Density Analysis of Electrochemically and Chemically Delithiated LiCoO2 Single Crystals" 180 : 313-, 2007
4 Y. Shao-Horn, "Structural Stability of LiCoO2 at 400oC" 168 : 60-, 2002
5 T. Ohzuku, "Solid-State Redox Reactions of LiCoO2 (R3m) for 4 Volt Secondary Lithium Cells" 141 : 2972-, 1994
6 D. Vanderbilt, "Soft Self-consistent Pseudopotentials in a Generalized Eigenvalue Formalism" 41 : 7892-, 1990
7 A. I. Landa, "Phase Stability of Li(Mn100−xCox)O2 Oxides: An Ab Initio Study" 149 : 209-, 2002
8 D. Sheppard, "Optimization Methods for Finding Minimum Energy Paths" 128 : 134106-, 2008
9 M. Okubo, "Nanosize Effect on High-Rate Li-ion Intercalation in LiCoO2 Electrode" 129 : 7444-, 2007
10 A. Van der Ven, "Lithium Diffusion Mechanisms in Layered Intercalstion Compounds" 97-98 : 529-, 2001
1 J. Hafner, "Toward Computational Materials Design: The Impact of Density Functional Theory on Materials Research" 31 : 659-, 2006
2 D. Kramer, "Tailoring the Morphology of LiCoO2: A First Principles Study" 21 : 3799-, 2009
3 Y. Takahashi, "Structure and Electron Density Analysis of Electrochemically and Chemically Delithiated LiCoO2 Single Crystals" 180 : 313-, 2007
4 Y. Shao-Horn, "Structural Stability of LiCoO2 at 400oC" 168 : 60-, 2002
5 T. Ohzuku, "Solid-State Redox Reactions of LiCoO2 (R3m) for 4 Volt Secondary Lithium Cells" 141 : 2972-, 1994
6 D. Vanderbilt, "Soft Self-consistent Pseudopotentials in a Generalized Eigenvalue Formalism" 41 : 7892-, 1990
7 A. I. Landa, "Phase Stability of Li(Mn100−xCox)O2 Oxides: An Ab Initio Study" 149 : 209-, 2002
8 D. Sheppard, "Optimization Methods for Finding Minimum Energy Paths" 128 : 134106-, 2008
9 M. Okubo, "Nanosize Effect on High-Rate Li-ion Intercalation in LiCoO2 Electrode" 129 : 7444-, 2007
10 A. Van der Ven, "Lithium Diffusion Mechanisms in Layered Intercalstion Compounds" 97-98 : 529-, 2001
11 G. Kresse, "From Ultrasoft Pseudopotentials to the Projector Augmented-wave Method" 59 : 1758-, 1999
12 C. Wolverton, "First-principles Theory of Cation and Intercalation Ordering in LixCoO2" 81-82 : 680-, 1999
13 K. S. Kang, "Factors that Affect Li Mobility in Layered Lithium Transition Metal Oxides" 74 : 094105-1-, 2006
14 K. S. Kang, "Electrodes with High Power and High Capacity for Rechargeable Lithium Batteries" 311 : 977-, 2006
15 G. Kresse, "Efficient Iterative Schemes for Ab Initio Total-energy Calculations using a Planewave Basis Set" 54 : 11169-, 1996
16 G. Kresse, "Efficiency of Ab-initio Total Energy Calculations for Metals and Semiconductors using a Plane-wave BASIS Set" 6 : 15-, 1996
17 S. Shi, "Effect of Mgdoping on the Structural and Electronic Properties of LiCoO2: A First-principles Investigation" 171 : 908-, 2007
18 P. Pulay, "Convergence Acceleration in Iterative Sequences: The Case of SCF Iteration" 73 : 393-, 1980
19 G. Ceder, "Computational Modeling and Simulation for Rechargeable Batteries" 27 : 619-, 2002
20 Y. Shao-Horn, "Atomic Resolution of Lithium Ions in LiCoO2" 2 : 464-, 2003
21 "Ab initio molecular-dynamics simulation of the liquid-metalamorphous- semiconductor transition in germanium" 49 : 14251-, 1994
22 G. Kresse, "Ab Initio Molecular Dynamics for Liquid Metals" 47 : 558-, 1993
23 M. K. Aydinol, "Ab Initio Calculation of the Intercalation Voltage of Lithiumtransition- metal Oxide Electrodes for Rechargeable Batteries" 68 : 664-, 1997
24 J. Xu, "A Review of Processes and Technologies for the Recycling of Lithium-ion Secondary Batteries" 177 : 512-, 2008
25 D. M. Wood, "A New Method for Diagonalising Large Matrices" 18 : 1343-, 1985
Electrochemical Behavior of Li4Ti5O12/CNT Composite for Energy Storage
Comparison of Catalytic Activity for Methanol Electrooxidation Between Pt/PPy/CNT and Pt/C
Surface Treatment of LiFePo4 Cathode Material for Lithium Secondary Battery
학술지 이력
연월일 | 이력구분 | 이력상세 | 등재구분 |
---|---|---|---|
2027 | 평가예정 | 재인증평가 신청대상 (재인증) | |
2021-01-01 | 평가 | 등재학술지 유지 (재인증) | |
2018-01-01 | 평가 | 등재학술지 선정 (계속평가) | |
2017-12-01 | 평가 | 등재후보로 하락 (계속평가) | |
2013-01-01 | 평가 | 등재 1차 FAIL (등재유지) | |
2010-01-01 | 평가 | 등재학술지 유지 (등재유지) | |
2008-01-01 | 평가 | 등재학술지 유지 (등재유지) | |
2005-01-01 | 평가 | 등재학술지 선정 (등재후보2차) | |
2004-01-01 | 평가 | 등재후보 1차 PASS (등재후보1차) | |
2003-01-01 | 평가 | 등재후보학술지 선정 (신규평가) |
학술지 인용정보
기준연도 | WOS-KCI 통합IF(2년) | KCIF(2년) | KCIF(3년) |
---|---|---|---|
2016 | 0.24 | 0.24 | 0.28 |
KCIF(4년) | KCIF(5년) | 중심성지수(3년) | 즉시성지수 |
0.25 | 0.21 | 0.514 | 0.1 |