First Principles Study of the Li10GeP2S12 Lithium Super Ionic Conductor Material
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(50)
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(37)
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(12)
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(18)
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(18)
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(15)
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(1)
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(20)
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(10)
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(39)
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(37)
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(17)
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(34)
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(14)
, 6820-6877. https://doi.org/10.1021/acs.chemrev.9b00268
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(14)
, 6977-7019. https://doi.org/10.1021/acs.chemrev.9b00601
- Yirong Gao, Adelaide M. Nolan, Peng Du, Yifan Wu, Chao Yang, Qianli Chen, Yifei Mo, Shou-Hang Bo. Classical and Emerging Characterization Techniques for Investigation of Ion Transport Mechanisms in Crystalline Fast Ionic Conductors. Chemical Reviews 2020, 120
(13)
, 5954-6008. https://doi.org/10.1021/acs.chemrev.9b00747
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(24)
, 12865-12870. https://doi.org/10.1021/acs.jpcc.9b11654
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(24)
, 27029-27036. https://doi.org/10.1021/acsami.0c03290
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(9)
, 3376-3383. https://doi.org/10.1021/acs.jpclett.0c00010
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(14)
, 16541-16547. https://doi.org/10.1021/acsami.0c01996
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(6)
, 2664-2672. https://doi.org/10.1021/acs.chemmater.9b04764
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(11)
, 5893-5901. https://doi.org/10.1021/acs.jpcc.9b10372
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(3)
, 1483-1490. https://doi.org/10.1021/acs.nanolett.9b02678
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(5)
, 1974-1982. https://doi.org/10.1021/acs.chemmater.9b04852
- Yohandys A. Zulueta, Minh Tho Nguyen, James A. Dawson. Na- and K-Doped Li2SiO3 as an Alternative Solid Electrolyte for Solid-State Lithium Batteries. The Journal of Physical Chemistry C 2020, 124
(9)
, 4982-4988. https://doi.org/10.1021/acs.jpcc.9b10003
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(8)
, 3321-3327. https://doi.org/10.1021/acssuschemeng.9b07166
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(3)
, 915-952. https://doi.org/10.1021/acs.chemmater.9b04066
- Bingkai Zhang, Zhan Lin, Lin-Wang Wang, Feng Pan. Achieving Both High Ionic Conductivity and High Interfacial Stability with the Li2+xC1–xBxO3 Solid-State Electrolyte: Design from Theoretical Calculations. ACS Applied Materials & Interfaces 2020, 12
(5)
, 6007-6014. https://doi.org/10.1021/acsami.9b22185
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(21)
, 8850-8863. https://doi.org/10.1021/acs.chemmater.9b02853
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(16)
, 6066-6075. https://doi.org/10.1021/acs.chemmater.8b04965
- Fiaz Hussain, Pai Li, Zhenyu Li. Theoretical Insights into Li-Ion Transport in LiTa2PO8. The Journal of Physical Chemistry C 2019, 123
(32)
, 19282-19287. https://doi.org/10.1021/acs.jpcc.9b03313
- Syed Atif Pervez, Musa Ali Cambaz, Venkataraman Thangadurai, Maximilian Fichtner. Interface in Solid-State Lithium Battery: Challenges, Progress, and Outlook. ACS Applied Materials & Interfaces 2019, 11
(25)
, 22029-22050. https://doi.org/10.1021/acsami.9b02675
- Rui Iwasaki, Satoshi Hori, Ryoji Kanno, Takeshi Yajima, Daigorou Hirai, Yuki Kato, Zenji Hiroi. Weak Anisotropic Lithium-Ion Conductivity in Single Crystals of Li10GeP2S12. Chemistry of Materials 2019, 31
(10)
, 3694-3699. https://doi.org/10.1021/acs.chemmater.9b00420
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(10)
, 3794-3802. https://doi.org/10.1021/acs.chemmater.9b01059
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, 3485-3490. https://doi.org/10.1021/acs.chemmater.9b00743
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(4)
, 1280-1288. https://doi.org/10.1021/acs.chemmater.8b04051
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(2)
, 1452-1459. https://doi.org/10.1021/acsaem.8b02008
- Donghee Chang, Kyungbae Oh, Sung Joo Kim, Kisuk Kang. Super-Ionic Conduction in Solid-State Li7P3S11-Type Sulfide Electrolytes. Chemistry of Materials 2018, 30
(24)
, 8764-8770. https://doi.org/10.1021/acs.chemmater.8b03000
- Tim Bernges, Sean P. Culver, Nicolò Minafra, Raimund Koerver, Wolfgang G. Zeier. Competing Structural Influences in the Li Superionic Conducting Argyrodites Li6PS5–xSexBr (0 ≤ x ≤ 1) upon Se Substitution. Inorganic Chemistry 2018, 57
(21)
, 13920-13928. https://doi.org/10.1021/acs.inorgchem.8b02443
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(43)
, 36941-36953. https://doi.org/10.1021/acsami.8b12026
- Thorben Krauskopf, Sokseiha Muy, Sean P. Culver, Saneyuki Ohno, Olivier Delaire, Yang Shao-Horn, Wolfgang G. Zeier. Comparing the Descriptors for Investigating the Influence of Lattice Dynamics on Ionic Transport Using the Superionic Conductor Na3PS4–xSex. Journal of the American Chemical Society 2018, 140
(43)
, 14464-14473. https://doi.org/10.1021/jacs.8b09340
- Valentina Lacivita, Nongnuch Artrith, Gerbrand Ceder. Structural and Compositional Factors That Control the Li-Ion Conductivity in LiPON Electrolytes. Chemistry of Materials 2018, 30
(20)
, 7077-7090. https://doi.org/10.1021/acs.chemmater.8b02812
- Ji-Su Kim, Wo Dum Jung, Sungjun Choi, Ji-Won Son, Byung-Kook Kim, Jong-Ho Lee, Hyoungchul Kim. Thermally Induced S-Sublattice Transition of Li3PS4 for Fast Lithium-Ion Conduction. The Journal of Physical Chemistry Letters 2018, 9
(18)
, 5592-5597. https://doi.org/10.1021/acs.jpclett.8b01989
- Kyungbae Oh, Donghee Chang, Byungju Lee, Do-Hoon Kim, Gabin Yoon, Inchul Park, Byunghoon Kim, Kisuk Kang. Native Defects in Li10GeP2S12 and Their Effect on Lithium Diffusion. Chemistry of Materials 2018, 30
(15)
, 4995-5004. https://doi.org/10.1021/acs.chemmater.8b01163
- Sean P. Culver, Raimund Koerver, Thorben Krauskopf, Wolfgang G. Zeier. Designing Ionic Conductors: The Interplay between Structural Phenomena and Interfaces in Thiophosphate-Based Solid-State Batteries. Chemistry of Materials 2018, 30
(13)
, 4179-4192. https://doi.org/10.1021/acs.chemmater.8b01293
- Qiang Bai, Xingfeng He, Yizhou Zhu, Yifei Mo. First-Principles Study of Oxyhydride H– Ion Conductors: Toward Facile Anion Conduction in Oxide-Based Materials. ACS Applied Energy Materials 2018, 1
(4)
, 1626-1634. https://doi.org/10.1021/acsaem.8b00077
- Thorben Krauskopf, Sean P. Culver, Wolfgang G. Zeier. Local Tetragonal Structure of the Cubic Superionic Conductor Na3PS4. Inorganic Chemistry 2018, 57
(8)
, 4739-4744. https://doi.org/10.1021/acs.inorgchem.8b00458
- Naoki Suzuki, William D. Richards, Yan Wang, Lincoln J. Miara, Jae Chul Kim, In-Sun Jung, Tomoyuki Tsujimura, Gerbrand Ceder. Synthesis and Electrochemical Properties of I4̅-Type Li1+2xZn1–xPS4 Solid Electrolyte. Chemistry of Materials 2018, 30
(7)
, 2236-2244. https://doi.org/10.1021/acs.chemmater.7b03833
- Thorben Krauskopf, Sean P. Culver, Wolfgang G. Zeier. Bottleneck of Diffusion and Inductive Effects in Li10Ge1–xSnxP2S12. Chemistry of Materials 2018, 30
(5)
, 1791-1798. https://doi.org/10.1021/acs.chemmater.8b00266
- Yuxing Wang, Dongping Lu, Mark Bowden, Patrick Z. El Khoury, Kee Sung Han, Zhiqun Daniel Deng, Jie Xiao, Ji-Guang Zhang, and Jun Liu . Mechanism of Formation of Li7P3S11 Solid Electrolytes through Liquid Phase Synthesis. Chemistry of Materials 2018, 30
(3)
, 990-997. https://doi.org/10.1021/acs.chemmater.7b04842
- Kavish Kaup, Fabien Lalère, Ashfia Huq, Abhinandan Shyamsunder, Torben Adermann, Pascal Hartmann, and Linda F. Nazar . Correlation of Structure and Fast Ion Conductivity in the Solid Solution Series Li1+2xZn1–xPS4. Chemistry of Materials 2018, 30
(3)
, 592-596. https://doi.org/10.1021/acs.chemmater.7b05108
- Sangryun Kim, Naoki Toyama, Hiroyuki Oguchi, Toyoto Sato, Shigeyuki Takagi, Tamio Ikeshoji, and Shin-ichi Orimo . Fast Lithium-Ion Conduction in Atom-Deficient closo-Type Complex Hydride Solid Electrolytes. Chemistry of Materials 2018, 30
(2)
, 386-391. https://doi.org/10.1021/acs.chemmater.7b03986
- Hanmei Tang, Zhi Deng, Zhuonan Lin, Zhenbin Wang, Iek-Heng Chu, Chi Chen, Zhuoying Zhu, Chen Zheng, and Shyue Ping Ong . Probing Solid–Solid Interfacial Reactions in All-Solid-State Sodium-Ion Batteries with First-Principles Calculations. Chemistry of Materials 2018, 30
(1)
, 163-173. https://doi.org/10.1021/acs.chemmater.7b04096
- Ziheng Lu and Francesco Ciucci . Metal Borohydrides as Electrolytes for Solid-State Li, Na, Mg, and Ca Batteries: A First-Principles Study. Chemistry of Materials 2017, 29
(21)
, 9308-9319. https://doi.org/10.1021/acs.chemmater.7b03284
- Yan Wang, William D. Richards, Shou-Hang Bo, Lincoln J. Miara, and Gerbrand Ceder . Computational Prediction and Evaluation of Solid-State Sodium Superionic Conductors Na7P3X11 (X = O, S, Se). Chemistry of Materials 2017, 29
(17)
, 7475-7482. https://doi.org/10.1021/acs.chemmater.7b02476
- SeyedHosein Payandeh GharibDoust, Matteo Brighi, Yolanda Sadikin, Dorthe B. Ravnsbæk, Radovan Černý, Jørgen Skibsted, and Torben R. Jensen . Synthesis, Structure, and Li-Ion Conductivity of LiLa(BH4)3X, X = Cl, Br, I. The Journal of Physical Chemistry C 2017, 121
(35)
, 19010-19021. https://doi.org/10.1021/acs.jpcc.7b04905
- Maxim Arsentev, Alexander Missyul, Andrey V. Petrov, and Mahmoud Hammouri . TiS3 Magnesium Battery Material: Atomic-Scale Study of Maximum Capacity and Structural Behavior. The Journal of Physical Chemistry C 2017, 121
(29)
, 15509-15515. https://doi.org/10.1021/acs.jpcc.7b01575
- Sen Xin, Ya You, Shaofei Wang, Hong-Cai Gao, Ya-Xia Yin, and Yu-Guo Guo . Solid-State Lithium Metal Batteries Promoted by Nanotechnology: Progress and Prospects. ACS Energy Letters 2017, 2
(6)
, 1385-1394. https://doi.org/10.1021/acsenergylett.7b00175
- Xinyong Tao, Yayuan Liu, Wei Liu, Guangmin Zhou, Jie Zhao, Dingchang Lin, Chenxi Zu, Ouwei Sheng, Wenkui Zhang, Hyun-Wook Lee, and Yi Cui . Solid-State Lithium–Sulfur Batteries Operated at 37 °C with Composites of Nanostructured Li7La3Zr2O12/Carbon Foam and Polymer. Nano Letters 2017, 17
(5)
, 2967-2972. https://doi.org/10.1021/acs.nanolett.7b00221
- Chen Ling and Koji Suto . Thermodynamic Origin of Irreversible Magnesium Trapping in Chevrel Phase Mo6S8: Importance of Magnesium and Vacancy Ordering. Chemistry of Materials 2017, 29
(8)
, 3731-3739. https://doi.org/10.1021/acs.chemmater.7b00772
- Lingzi Sang, Richard T. Haasch, Andrew A. Gewirth, and Ralph G. Nuzzo . Evolution at the Solid Electrolyte/Gold Electrode Interface during Lithium Deposition and Stripping. Chemistry of Materials 2017, 29
(7)
, 3029-3037. https://doi.org/10.1021/acs.chemmater.7b00034
- Zhuoying Zhu, Iek-Heng Chu, and Shyue Ping Ong . Li3Y(PS4)2 and Li5PS4Cl2: New Lithium Superionic Conductors Predicted from Silver Thiophosphates using Efficiently Tiered Ab Initio Molecular Dynamics Simulations. Chemistry of Materials 2017, 29
(6)
, 2474-2484. https://doi.org/10.1021/acs.chemmater.6b04049
- Kevin Leung . First-Principles Modeling of Mn(II) Migration above and Dissolution from LixMn2O4 (001) Surfaces. Chemistry of Materials 2017, 29
(6)
, 2550-2562. https://doi.org/10.1021/acs.chemmater.6b04429