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J. Heyd, G. Scuseria, M. Ernzerhof (2003)
Hybrid functionals based on a screened Coulomb potentialJournal of Chemical Physics, 118
C. Fang, Jinxing Li, Minghao Zhang, Yihui Zhang, Fan Yang, J. Lee, Min-Han Lee, J. Alvarado, M. Schroeder, Yangyuchen Yang, B. Lu, Nicholas Williams, Miguel Ceja, Li Yang, Mei Cai, Jing Gu, K. Xu, Xuefeng Wang, Y. Meng (2018)
Quantifying inactive lithium in lithium metal batteriesNature, 572
Anubhav Jain, Yongwoo Shin, K. Persson (2016)
Computational predictions of energy materials using density functional theoryNature Reviews Materials, 1
U. Maitra, R. House, J. Somerville, N. Tapia‐Ruiz, J. Lozano, N. Guerrini, Rong Hao, K. Luo, Liyu Jin, M. Pérez-Osorio, Felix Massel, D. Pickup, S. Ramos, Xingye Lu, D. McNally, A. Chadwick, F. Giustino, T. Schmitt, L. Duda, M. Roberts, P. Bruce (2018)
Oxygen redox chemistry without excess alkali-metal ions in Na2/3[Mg0.28Mn0.72]O2.Nature chemistry, 10 3
S. Ong, V. Chevrier, G. Hautier, Anubhav Jain, Charles Moore, Sangtae Kim, Xiaohua Ma, G. Ceder (2011)
Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materialsEnergy and Environmental Science, 4
Amir Hajibabaei, Kwang Kim (2021)
Universal Machine Learning Interatomic Potentials: Surveying Solid Electrolytes.The journal of physical chemistry letters
J. Tiwari, A. Harzandi, Miran Ha, Siraj Sultan, C. Myung, H. Park, Dong Kim, P. Thangavel, A. Singh, Pankaj Sharma, S. Chandrasekaran, Foad Salehnia, Ji-Wook Jang, H. Shin, Zonghoon Lee, Kwang Kim (2019)
High‐Performance Hydrogen Evolution by Ru Single Atoms and Nitrided‐Ru Nanoparticles Implanted on N‐Doped Graphitic SheetAdvanced Energy Materials, 9
Gaurav Assat, J. Tarascon (2018)
Fundamental understanding and practical challenges of anionic redox activity in Li-ion batteriesNature Energy, 3
Vinodkumar Etacheri, Rotem Marom, Ran Elazari, G. Salitra, D. Aurbach (2011)
Challenges in the development of advanced Li-ion batteries: a reviewEnergy and Environmental Science, 4
A. Harzandi, S. Shadman, A. Nissimagoudar, Dong Kim, Hee‐Dae Lim, Jong Lee, Min Kim, H. Jeong, Youngsik Kim, Kwang Kim (2021)
Ruthenium Core–Shell Engineering with Nickel Single Atoms for Selective Oxygen Evolution via Nondestructive MechanismAdvanced Energy Materials, 11
Jinhyuk Lee, D. Kitchaev, D. Kwon, Chang-Wook Lee, Joseph Papp, Yi-sheng Liu, Zhengyan Lun, R. Clément, Tan Shi, B. McCloskey, Jinghua Guo, M. Balasubramanian, G. Ceder (2018)
Reversible Mn2+/Mn4+ double redox in lithium-excess cathode materialsNature, 556
E. McCalla, A. Abakumov, M. Saubanère, Dominique Foix, E. Berg, G. Rousse, M. Doublet, D. Gonbeau, P. Novák, G. Tendeloo, R. Dominko, J. Tarascon (2015)
Visualization of O-O peroxo-like dimers in high-capacity layered oxides for Li-ion batteriesScience, 350
Biao Li, Huijun Yan, YuXuan Zuo, D. Xia (2017)
Tuning the Reversibility of Oxygen Redox in Lithium-Rich Layered OxidesStudies on Anionic Redox in Li-Rich Cathode Materials of Li-Ion Batteries
P. Reeves, I. Seymour, Kent Griffith, C. Grey (2019)
Characterizing the Structure and Phase Transition of Li2RuO3 Using Variable-Temperature 17O and 7Li NMR SpectroscopyChemistry of Materials
A. Manthiram (2020)
A reflection on lithium-ion battery cathode chemistryNature Communications, 11
A. Harzandi, S. Shadman, Miran Ha, C. Myung, Dong Kim, H. Park, Siraj Sultan, W. Noh, Wang-Geun Lee, P. Thangavel, W. Byun, Seong-hun Lee, J. Tiwari, T. Shin, Jae-Hoon Park, Zonghoon Lee, J. Lee, Kwang Kim (2020)
Immiscible bi-metal single-atoms driven synthesis of electrocatalysts having superb mass-activity and durabilityApplied Catalysis B-environmental, 270
G. Mann, Kyuho Lee, M. Cococcioni, B. Smit, J. Neaton (2016)
First-principles Hubbard U approach for small molecule binding in metal-organic frameworks.The Journal of chemical physics, 144 17
Lianfeng Zou, Jianyu Li, Zhenyu Liu, Guofeng Wang, A. Manthiram, Chongmin Wang (2019)
Lattice doping regulated interfacial reactions in cathode for enhanced cycling stabilityNature Communications, 10
Yongwoo Shin, W. Kan, Muratahan Aykol, Joseph Papp, B. McCloskey, Guoying Chen, K. Persson (2018)
Alleviating oxygen evolution from Li-excess oxide materials through theory-guided surface protectionNature Communications, 9
Biao Li, D. Xia (2017)
Anionic Redox in Rechargeable Lithium BatteriesAdvanced Materials, 29
Z. Deng, Yifei Mo, S. Ong (2016)
Computational studies of solid-state alkali conduction in rechargeable alkali-ion batteriesNpg Asia Materials, 8
A. Singh, Min-Ho Kim, A. Meena, Tae-Ung Wi, Hyun‐Wook Lee, Kwang Kim (2021)
Na/Al Codoped Layered Cathode with Defects as Bifunctional Electrocatalyst for High-Performance Li-Ion Battery and Oxygen Evolution Reaction.Small
Un-Hyuck Kim, Seung‐Taek Myung, C. Yoon, Yang‐Kook Sun (2017)
Extending the Battery Life Using an Al-Doped Li[Ni0.76Co0.09Mn0.15]O2 Cathode with Concentration Gradients for Lithium Ion BatteriesACS energy letters, 2
Theodosios Famprikis, Theodosios Famprikis, Theodosios Famprikis, P. Canepa, P. Canepa, P. Canepa, J. Dawson, J. Dawson, M. Islam, M. Islam, C. Masquelier, C. Masquelier (2019)
Fundamentals of inorganic solid-state electrolytes for batteriesNature Materials
M. Sathiya, G. Rousse, K. Ramesha, C. Laisa, H. Vezin, M. Sougrati, M. Doublet, Dominique Foix, D. Gonbeau, W. Walker, A. Prakash, M. Hassine, L. Dupont, J. Tarascon (2013)
Reversible anionic redox chemistry in high-capacity layered-oxide electrodes.Nature materials, 12 9
A. Urban, Jinhyuk Lee, G. Ceder (2014)
The Configurational Space of Rocksalt‐Type Oxides for High‐Capacity Lithium Battery ElectrodesAdvanced Energy Materials, 4
M. Radin, S. Hy, M. Sina, C. Fang, Haodong Liu, Julija Vinckevičiūtė, Minghao Zhang, M. Whittingham, Y. Meng, A. Ven (2017)
Narrowing the Gap between Theoretical and Practical Capacities in Li‐Ion Layered Oxide Cathode MaterialsAdvanced Energy Materials, 7
J. Croy, K. Gallagher, M. Balasubramanian, Brandon Long, M. Thackeray (2014)
Quantifying Hysteresis and Voltage Fade in xLi2MnO3●(1-x)LiMn0.5Ni0.5O2 Electrodes as a Function of Li2MnO3 ContentJournal of The Electrochemical Society, 161
Jinhyuk Lee, Chao Wang, R. Malik, Yanhao Dong, Yimeng Huang, D. Seo, Ju Li (2021)
Determining the Criticality of Li‐Excess for Disordered‐Rocksalt Li‐Ion Battery CathodesAdvanced Energy Materials, 11
(1931)
Energy Environ
H. Das, A. Urban, Wenxuan Huang, G. Ceder (2017)
First-Principles Simulation of the (Li–Ni–Vacancy)O Phase Diagram and Its Relevance for the Surface Phases in Ni-Rich Li-Ion Cathode MaterialsChemistry of Materials, 29
Zhongnan Xu, J. Rossmeisl, J. Kitchin (2015)
A Linear Response DFT+U Study of Trends in the Oxygen Evolution Activity of Transition Metal Rutile DioxidesJournal of Physical Chemistry C, 119
H. Ji, A. Urban, D. Kitchaev, D. Kwon, Nongnuch Artrith, C. Ophus, Wenxuan Huang, Zijian Cai, Tan Shi, Jae Kim, Haegyeom Kim, G. Ceder (2018)
Hidden structural and chemical order controls lithium transport in cation-disordered oxides for rechargeable batteriesNature Communications, 10
Yifei Mo, S. Ong, G. Ceder (2012)
First Principles Study of the Li10GeP2S12 Lithium Super Ionic Conductor MaterialChemistry of Materials, 24
R. Dronskowski, P. Bloechl (1993)
Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculationsThe Journal of Physical Chemistry, 97
Jihyun Hong, William Gent, Penghao Xiao, Kipil Lim, D. Seo, Jinpeng Wu, Peter Csernica, C. Takacs, D. Nordlund, Cheng-Jun Sun, K. Stone, D. Passarello, Wanli Yang, D. Prendergast, G. Ceder, M. Toney, W. Chueh (2019)
Metal–oxygen decoordination stabilizes anion redox in Li-rich oxidesNature Materials, 18
Y. Meng, M. Dompablo (2009)
First principles computational materials design for energy storage materials in lithium ion batteriesEnergy and Environmental Science, 2
Jing Xu, Meiling Sun, R. Qiao, S. Renfrew, Lu Ma, Tianpin Wu, Sooyeon Hwang, D. Nordlund, D. Su, K. Amine, Jun Lu, B. McCloskey, Wanli Yang, W. Tong (2018)
Elucidating anionic oxygen activity in lithium-rich layered oxidesNature Communications, 9
Ning Li, Jue Wu, Sooyeon Hwang, Joseph Papp, W. Kan, Liang Zhang, Chenhui Zhu, B. McCloskey, Wanli Yang, W. Tong (2020)
Enabling Facile Anionic Kinetics through Cationic Redox Mediator in Li-Rich Layered CathodesACS energy letters, 5
Jinhyuk Lee, Joseph Papp, R. Clément, S. Sallis, D. Kwon, Tan Shi, Wanli Yang, B. McCloskey, G. Ceder (2017)
Mitigating oxygen loss to improve the cycling performance of high capacity cation-disordered cathode materialsNature Communications, 8
Sik Lee, Jongseob Kim, A. Park, Kwang Kim (1996)
Ab Initio Study of the Structures, Energetics, and Spectra of Aquazinc(II)The Journal of Physical Chemistry, 100
Amir Hajibabaei, Miran Ha, Saeed Pourasad, Junu Kim, Kwang Kim (2021)
Machine Learning of First-Principles Force-Fields for Alkane and Polyene Hydrocarbons.The journal of physical chemistry. A
Jinhyuk Lee, A. Urban, X. Li, D. Su, G. Hautier, G. Ceder (2014)
Unlocking the Potential of Cation-Disordered Oxides for Rechargeable Lithium BatteriesScience, 343
Janghyuk Moon, Byeongchan Lee, M. Cho, Kyeongjae Cho (2016)
Ab initio and kinetic Monte Carlo study of lithium diffusion in LiSi, Li12Si7, Li13Si5 and Li15Si4Journal of Power Sources, 328
A. Deb, U. Bergmann, S. Cramer, E. Cairns (2007)
In Situ X-Ray Absorption Spectroscopic Study of Li1.05Ni0.35Co0.25Mn0.4O2 Cathode Material Coated with LiCoO2Journal of The Electrochemical Society, 154
Kwang Kim, M. Dupuis, G. Lie, E. Clementi (1986)
Revisiting small clusters of water moleculesChemical Physics Letters, 131
K. Luo, M. Roberts, Rong Hao, N. Guerrini, D. Pickup, Yi-sheng Liu, K. Edström, Jinghua Guo, A. Chadwick, L. Duda, P. Bruce (2016)
Charge-compensation in 3d-transition-metal-oxide intercalation cathodes through the generation of localized electron holes on oxygen.Nature chemistry, 8 7
A. Singer, A. Singer, Minghao Zhang, S. Hy, D. Cela, C. Fang, T. Wynn, B. Qiu, Y. Xia, Zhaoping Liu, A. Ulvestad, N. Hua, J. Wingert, Haodong Liu, M. Sprung, A. Zozulya, E. Maxey, R. Harder, Y. Meng, O. Shpyrko (2017)
Nucleation of dislocations and their dynamics in layered oxide cathode materials during battery chargingNature Energy, 3
F. Ning, Biao Li, Jin Song, YuXuan Zuo, Huaifang Shang, Zimeng Zhao, Zhen Yu, Wangsheng Chu, kun zhang, Guang Feng, Xiayan Wang, D. Xia (2020)
Inhibition of oxygen dimerization by local symmetry tuning in Li-rich layered oxides for improved stabilityNature Communications, 11
Weibo Hua, Suning Wang, M. Knapp, S. Leake, A. Senyshyn, C. Richter, M. Yavuz, J. Binder, C. Grey, H. Ehrenberg, S. Indris, B. Schwarz (2019)
Structural insights into the formation and voltage degradation of lithium- and manganese-rich layered oxidesNature Communications, 10
Junu Kim, Kwang Kim, C. Myung (2020)
Efficient electron extraction of SnO2 electron transport layer for lead halide perovskite solar cellnpj Computational Materials, 6
Haodong Liu, Zhuoying Zhu, Qizhang Yan, Sicen Yu, Xin He, Yan Chen, Rui Zhang, Lu Ma, Tongchao Liu, Matthew Li, Ruoqian Lin, Yiming Chen, Yejing Li, X. Xing, Yoonjung Choi, Lucy Gao, Helen Cho, K. An, Jun Feng, R. Kostecki, K. Amine, Tianpin Wu, Jun Lu, H. Xin, S. Ong, Ping Liu (2020)
A disordered rock salt anode for fast-charging lithium-ion batteriesNature, 585
Soroosh Sharifi‐Asl, Jun Lu, K. Amine, R. Shahbazian‐Yassar (2019)
Oxygen Release Degradation in Li‐Ion Battery Cathode Materials: Mechanisms and Mitigating ApproachesAdvanced Energy Materials, 9
Zhengyan Lun, B. Ouyang, D. Kitchaev, R. Clément, Joseph Papp, M. Balasubramanian, Yaosen Tian, Teng Lei, Tan Shi, B. McCloskey, Jinhyuk Lee, G. Ceder (2018)
Improved Cycling Performance of Li‐Excess Cation‐Disordered Cathode Materials upon Fluorine SubstitutionAdvanced Energy Materials, 9
K. Nakayama, R. Ishikawa, S. Kobayashi, N. Shibata, Y. Ikuhara (2020)
Dislocation and oxygen-release driven delithiation in Li2MnO3Nature Communications, 11
Daisuke Mori, H. Kobayashi, T. Okumura, H. Nitani, M. Ogawa, Y. Inaguma (2016)
XRD and XAFS study on structure and cation valence state of layered ruthenium oxide electrodes, Li2RuO3 and Li2Mn0.4Ru0.6O3, upon electrochemical cyclingSolid State Ionics, 285
Dongchang Chen, W. Kan, Guoying Chen (2019)
Understanding Performance Degradation in Cation‐Disordered Rock‐Salt Oxide CathodesAdvanced Energy Materials, 9
I. Chu, Han Nguyen, S. Hy, Yuh-Chieh Lin, Zhenbin Wang, Zihan Xu, Z. Deng, Y. Meng, S. Ong (2016)
Insights into the Performance Limits of the Li7P3S11 Superionic Conductor: A Combined First-Principles and Experimental Study.ACS applied materials & interfaces, 8 12
Ming Xu, J. Ding, E. Ma (2012)
One-dimensional stringlike cooperative migration of lithium ions in an ultrafast ionic conductorApplied Physics Letters, 101
The anion redox reaction in high‐energy‐density cathode materials such as Li‐excess layered oxides suffers from voltage/capacity fadings due to irreversible structural instability. Here, exploiting density functional theory (DFT) as well as fast simulations using the universal potential/forces generated from the newly developed sparse Gaussian process regression (SGPR) machine learning (ML) method, the very complicated/complex structures, X‐ray absorption near‐edge‐structure (XANES) spectra, redox phenomena, and Li diffusion of these battery materials depending on charging/discharging processes is investigated. It is found that voltage/capacity fadings are strongly suppressed in 4d‐element‐containing cathodes by Al‐doping. The suppressed fadings are discussed in view of the structural and electronic changes depending on charged/discharged states which are reflected in their extended X‐ray absorption fine structure and XANES spectra. According to crystal orbital Hamilton populations (COHP) and Bader charge analyses of Li1.22Ru0.61Ni0.11Al0.06O2 (Al‐LRNO), the Al‐doping helps in forming Ni–Al bonding and hence strengthens the bonding‐orbital characteristics in Al–O bonds. This strengthened Al–O bonding hinders oxygen oxidation and thus enhances structural stability, diminishing safety concerns. The Al‐doping driven suppression of capacity fading and voltage decay is expected to help in designing stable reversible layered cathode materials.
Advanced Energy Materials – Wiley
Published: Aug 1, 2022
Keywords: Al‐doping; capacity fading; density functional theory; high‐capacity cathodes; lithium‐ion batteries; machine learning; voltage decay
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