Li+ interstitials as the charge carriers in superionic lithium-rich anti-perovskites

R. Mouta, E. M. Diniz and C. W. A. Paschoal

J. Mater. Chem. A, 2016, 4, 1586
DOI: 10.1039/C5TA07450A

Surficial nanoporous carbon with high pyridinic/pyrrolic N-Doping from sp3/sp2-N-rich azaacene dye for lithium storage

Jianfeng Zhao, Kai Chen, Bing Yang, Yanni Zhang, Caixia Zhu, Yinxiang Li, Qichun Zhang, Linghai Xie and Wei Huang

RSC Adv., 2017, 7, 53770
DOI: 10.1039/C7RA07850A

Predicting electrochemical properties and ionic diffusion in Na2+2xMn2−x(SO4)3: crafting a promising high voltage cathode material

Rafael B. Araujo, M. S. Islam, Sudip Chakraborty and R. Ahuja

J. Mater. Chem. A, 2016, 4, 451
DOI: 10.1039/C5TA08114A

Understanding the sodium ion transport properties, deintercalation mechanism, and phase evolution of a Na2Mn2Si2O7 cathode by atomistic simulation

Yuting Xie, Keshu Dai, Qinyun Wang, FanPei Gu, Miao shui and Jie Shu

Phys. Chem. Chem. Phys., 2021, 23, 1750
DOI: 10.1039/D0CP06529C

Unveiling the thermodynamic and kinetic properties of NaxFe(SO4)2 (x = 0–2): toward a high-capacity and low-cost cathode material

Amitava Banerjee, Rafael B. Araujo and Rajeev Ahuja

J. Mater. Chem. A, 2016, 4, 17960
DOI: 10.1039/C6TA05330K

Probing the pseudo-1-D ion diffusion in lithium titanium niobate anode for Li-ion battery

Suman Das, Dipak Dutta, Rafael B. Araujo, Sudip Chakraborty, Rajeev Ahuja and Aninda J. Bhattacharyya

Phys. Chem. Chem. Phys., 2016, 18, 22323
DOI: 10.1039/C6CP04488C

Gains and losses in zinc-ion batteries by proton- and water-assisted reactions

Yauhen Aniskevich and Seung-Taek Myung

Chem. Soc. Rev., 2025, 54, 4531
DOI: 10.1039/D4CS00810C

Distribution and self-assisted diffusion of Be and Mg impurities in ZnO

Dingyu Yong, Haiyan He, Zikang Tang and Bicai Pan

Phys. Chem. Chem. Phys., 2016, 18, 19631
DOI: 10.1039/C6CP03256G

Na2CoSiO4 as a cathode material for sodium-ion batteries: structure, electrochemistry and diffusion pathways

Joshua C. Treacher, Stephen M. Wood, M. Saiful Islam and Emma Kendrick

Phys. Chem. Chem. Phys., 2016, 18, 32744
DOI: 10.1039/C6CP06777H

Unusual Mn coordination and redox chemistry in the high capacity borate cathode Li7Mn(BO3)3

Julian Roos, Christopher Eames, Stephen M. Wood, Alexander Whiteside and M. Saiful Islam

Phys. Chem. Chem. Phys., 2015, 17, 22259
DOI: 10.1039/C5CP02711J

Exploring the potential of 2D beryllonitrene as a lithium-ion battery anode: a theoretical study

Antara Vaidyanathan, Harkishan Dua, Utpal Sarkar, Nicola Seriani and Brahmananda Chakraborty

Phys. Chem. Chem. Phys., 2025, 27, 6924
DOI: 10.1039/D4CP04634J

Structure characteristics and photoactivity of simultaneous luminescence and photocatalysis in CaV2O6 nanorods synthesized by the sol–gel Pechini method

Ruijin Yu, Na Xue, Shuaidong Huo, Junbo Li and Jinyi Wang

RSC Adv., 2015, 5, 63502
DOI: 10.1039/C5RA10465C

Computational discovery of superior vanadium-niobate-based cathode materials for next-generation all-solid-state lithium-ion battery applications

Tanmoy Chakraborty, Bartomeu Monserrat, Alexandru Tănase, Richard I. Walton and Bora Karasulu

J. Mater. Chem. A, 2024, 12, 10059
DOI: 10.1039/D3TA08096J

Facile synthesis of nanoporous Li1+xV1−xO2@C composites as promising anode materials for lithium-ion batteries

Peng Mei, Malay Pramanik, Jaewoo Lee, Toshiaki Takei, Yusuke Ide, Md. Shahriar A. Hossain, Jung Ho Kim and Yusuke Yamauchi

Phys. Chem. Chem. Phys., 2017, 19, 9156
DOI: 10.1039/C6CP08827A

Flower-like carbon-confined disordered rock-salt LiVO2 anode with a sandwich structure for fast charging and stable lithium storage

Sicong Shen, Bing Sun, Xiaomeng Bai, Song Yang, Dongmei Zhang, Cunyuan Pei, Pengju Li and Shibing Ni

J. Mater. Chem. A, 2024, 12, 31396
DOI: 10.1039/D4TA05076B

The new insight into the lithium migration mechanism of LiFePO4 by atomic simulation method

Keshu Dai, Fanpei Gu, Qinyun Wang and Miao Shui

Ionics, 2021, 27, 1477
DOI: 10.1007/s11581-021-03940-2

High-Level Pyrrolic/Pyridinic N-Doped Carbon Nanoflakes from π-Fused Polyimide for Anodic Lithium Storage

Caixia Zhu, Bing Yang, Yanni Zhang, Yongjian Sheng, Chengrong Yin, Zhuzhu Du, Jianfeng Zhao and Wei Huang

ChemistrySelect, 2017, 2, 9007
DOI: 10.1002/slct.201701552

Ion Diffusivity through the Solid Electrolyte Interphase in Lithium-Ion Batteries

Laura Benitez and Jorge M. Seminario

J. Electrochem. Soc., 2017, 164, E3159
DOI: 10.1149/2.0181711jes

Novel Co2VO4 Anodes Using Ultralight 3D Metallic Current Collector and Carbon Sandwiched Structures for High‐Performance Li‐Ion Batteries

Chao Zhu, Ziqiang Liu, Jian Wang, Jun Pu, Wenlu Wu, Qingwen Zhou and Huigang Zhang

Small, 2017, 13
DOI: 10.1002/smll.201701260

Understanding the lithium transport mechanism in monoclinic Li3V2(PO4)3 cathode material by atomistic simulation

Yanxiang Luo, Miao Shui and Jie Shu

Results in Physics, 2019, 14, 102490
DOI: 10.1016/j.rinp.2019.102490

Single-atom-layer traps in a solid electrolyte for lithium batteries

Feng Zhu, Md Shafiqul Islam, Lin Zhou, Zhenqi Gu, Ting Liu, Xinchao Wang, Jun Luo, Ce-Wen Nan, Yifei Mo and Cheng Ma

Nat Commun, 2020, 11
DOI: 10.1038/s41467-020-15544-x

Synthesis and characterization of Li(LiyFezV1−y−z)O2−δ — cathode material for Li-ion batteries

Bartłomiej Gędziorowski, Marek Fuksa and Janina Molenda

Solid State Ionics, 2016, 288, 171
DOI: 10.1016/j.ssi.2016.01.012

Amorphous germanium as a promising anode material for sodium ion batteries: a first principle study

Vidushi Sharma, Kamalika Ghatak and Dibakar Datta

J Mater Sci, 2018, 53, 14423
DOI: 10.1007/s10853-018-2661-1

Analysis of Li distribution in ultrathin all-solid-state Li-ion battery (ASSLiB) by neutron depth profiling (NDP)

I. Tomandl, J. Vacik, T. Kobayashi, Y. Mora Sierra, V. Hnatowicz, V. Lavreniev, P. Horak, G. Ceccio, A. Cannavo, M. Baba and R. Ye

Radiation Effects and Defects in Solids, 2020, 175, 394
DOI: 10.1080/10420150.2019.1701471

Wet synthesis route of Li1+xV1−xO2 for lithium-ion batteries

Arailym Nurpeissova, Dana Abilmazhinova and Aliya Mukanova

Materials Today: Proceedings, 2020, 25, 48
DOI: 10.1016/j.matpr.2019.11.044

Disordered carbon coating free Li0.2375La0.5875TiO3: a superior perovskite anode material for high power long-life lithium-ion batteries

Keshu Dai, Qinyun Wang, Yuting Xie, Miao Shui and Jie Shu

J Mater Sci, 2022, 57, 2825
DOI: 10.1007/s10853-021-06713-4

Insight into the sodium migration mechanism of langbeinite-type Na2CrTi(PO4)3 by atomic simulation

Yanxiang Luo, Tianjiao Sun, Miao Shui and Jie Shu

Materials Chemistry and Physics, 2019, 233, 339
DOI: 10.1016/j.matchemphys.2019.05.079

Research on Li+/Na+ Selectivity of NASICON-Type Solid-State Ion Conductors by First-Principles Calculations

Menghang Zhang, Hui Pan, Yigang Wang, Jingui Yang, Hao Dong, Ping He and Haoshen Zhou

Energy Fuels, 2023, 37, 10663
DOI: 10.1021/acs.energyfuels.3c01502

Fast and extensive intercalation chemistry in Wadsley-Roth phase based high-capacity electrodes

Miao Wang, Zhenpeng Yao, Qianqian Li, Yongfeng Hu, Xiuping Yin, Aibing Chen, Xionggang Lu, Jiujun Zhang and Yufeng Zhao

Journal of Energy Chemistry, 2022, 69, 601
DOI: 10.1016/j.jechem.2022.02.014

Structure and Lithium-Ion Dynamics in Fluoride-Doped Cubic Li7La3Zr2O12 (LLZO) Garnet for Li Solid-State Battery Applications

Stephen R. Yeandel, Benjamin J. Chapman, Peter R. Slater and Pooja Goddard

J. Phys. Chem. C, 2018, 122, 27811
DOI: 10.1021/acs.jpcc.8b07704

Progress of Electrolytes for Magnesium Rechargeable Batteries and Future Challenges

Shunsuke Yagi

J. Japan Inst. Metals, 2021, 85, 367
DOI: 10.2320/jinstmet.J2021028

The electro-chemical properties and intercalation mechanism of low strain Li2TiO3 as a high-performance anode material for lithium-ion batteries

Yuting Xie, Qinyun Wang, Fanpei Gu, Keshu Dai, Miao Shui and Jie Shu

Journal of Alloys and Compounds, 2022, 893, 162348
DOI: 10.1016/j.jallcom.2021.162348

Lithium Ion Diffusion Mechanism and Associated Defect Behaviors in Crystalline Li1+xAlxGe2–x(PO4)3 Solid-State Electrolytes

Po Hsuen Kuo and Jincheng Du

J. Phys. Chem. C, 2019, 123, 27385
DOI: 10.1021/acs.jpcc.9b08390

The preparation, characterization, electro-chemical performance and transporting mechanism of Na1.25Cr0.25Ti1.75(PO4)3/C as anode material for SIBs

Qinyun Wang, Yanxiang Luo, FanPei Gu, Miao Shui and Jie Shu

Solid State Ionics, 2020, 352, 115368
DOI: 10.1016/j.ssi.2020.115368

Unveiling State-of-Charge Effects on Elastic Properties of LiCoO2 via Deep Learning and Empirical Models

Ijaz Ul Haq and Seungjun Lee

Applied Sciences, 2025, 15, 7809
DOI: 10.3390/app15147809

The preparation, electrochemical properties, Na+ migration mechanism and kinetics of a new anode material Na4TiO(PO4)2 with open framework for Na ion batteries

Qinyun Wang, KeShu Dai, Yuting Xie, Miao Shui and Jie Shu

Electrochimica Acta, 2021, 381, 138272
DOI: 10.1016/j.electacta.2021.138272

Studies on the improved electro-chemical performance and the sodium ion migration mechanism of Na0·44MnO2-CNT electrodes for aqueous sodium batteries

Fanpei Gu, Tianjiao Sun, Xiaolin Yao, Miao Shui and Jie Shu

Journal of Physics and Chemistry of Solids, 2021, 149, 109771
DOI: 10.1016/j.jpcs.2020.109771

Impact of crystal structure singularity on transport and electrochemical properties of Lix(LiyFezV1−y−z)O2 — electrode material for lithium batteries

Bartłomiej Gędziorowski, Janusz Tobola, Artur Braun and Janina Molenda

Funct. Mater. Lett., 2016, 09, 1641006
DOI: 10.1142/S179360471641006X

Recent Developments of Nanomaterials and Nanostructures for High‐Rate Lithium Ion Batteries

LePing Yu, XiaoHong Zhou, Lu Lu, XiaoLi Wu and FengJun Wang

ChemSusChem, 2020, 13, 5361
DOI: 10.1002/cssc.202001562

Insight in to the defect model, Li+ diffusion mechanism and doping level dependency of Li+ doping BPO4 by first principles and molecular dynamics method

Yuting Xie, Qinyun Wang, Fanpei Gu, Miao Shui and Jie Shu

Solid State Ionics, 2020, 357, 115465
DOI: 10.1016/j.ssi.2020.115465

In-depth lithium transportation mechanism and lithium intercalation study of BaLi2Ti6O14 anode material by atomistic simulations

Qinyun Wang, Fanpei Gu, Yuting Xie, Miao Shui and Jie Shu

Journal of Electroanalytical Chemistry, 2020, 879, 114790
DOI: 10.1016/j.jelechem.2020.114790

A high Li-ion diffusion kinetics in multidimensional and compact-structured electrodes via vacuum filtration casting

Jieqiong Li, Ting Ouyang, Lu Liu, Shu Jiang, Yongchao Huang and M.-Sadeeq Balogun

Journal of Energy Chemistry, 2024, 93, 368
DOI: 10.1016/j.jechem.2024.01.052

Mitigating Cation Diffusion Limitations and Intercalation-Induced Framework Transitions in a 1D Tunnel-Structured Polymorph of V2O5

Gregory A. Horrocks, Abhishek Parija, Luis R. De Jesus, Linda Wangoh, Shawn Sallis, Yuting Luo, Justin L. Andrews, Joshua Jude, Cherno Jaye, Daniel A. Fischer, David Prendergast, Louis F. J. Piper and Sarbajit Banerjee

Chem. Mater., 2017, 29, 10386
DOI: 10.1021/acs.chemmater.7b03800

DFT and AIMD studies of SnFe2O4 as a promising anode for Li-ion batteries

Samira Ait Bahadou, Zouhir Mansouri, Ahmed Al-Shami, Hamid Ez-Zahraouy and Omar Mounkachi

Journal of Physics and Chemistry of Solids, 2025, 198, 112434
DOI: 10.1016/j.jpcs.2024.112434

Exploring Li intercalation in WSSe/Silicene heterostructures for Li-ion battery anodes

Gabriel Borelli Cintra, Renan Narciso Pedrosa, Wanderlã L. Scopel, Rodrigo G. Amorim and C. Moyses Araujo

Surfaces and Interfaces, 2025, 72, 106802
DOI: 10.1016/j.surfin.2025.106802

Understanding the lithium transport mechanism in Li9Cr3P8O29cathode material by molecular dynamics modeling

Yanxiang Luo, Fanpei Gu, Miao Shui and Jie Shu

Ionics, 2019, 25, 5689
DOI: 10.1007/s11581-019-03148-5

Vanadate‐Based Materials for Li‐Ion Batteries: The Search for Anodes for Practical Applications

Shibing Ni, Jilei Liu, Dongliang Chao and Liqiang Mai

Advanced Energy Materials, 2019, 9
DOI: 10.1002/aenm.201803324

Synthesis, characterization and lithium-ion migration dynamics simulation of LiFe1−x T x PO4 (T = Mn, Co, La and Ce) doping cathode material for lithium-ion batteries

Yi Xiao, Fu Chun Zhang and Jeong In Han

Appl. Phys. A, 2016, 122
DOI: 10.1007/s00339-016-0503-z

Na2Ti3O7/C rods synthesized by modified sol–gel method as an anode material for sodium ion batteries and the revelation of Na+ intercalation, diffusion mechanism

Fengli Su, Keshu Dai, Yumin Kang, Miao Shui and Jie Shu

Ionics, 2023, 29, 4001
DOI: 10.1007/s11581-023-05119-3

Evidence of Enhanced Ion Transport in Li‐Rich Silicate Intercalation Materials

Juliette Billaud, Christopher Eames, Nuria Tapia‐Ruiz, Matthew R. Roberts, Andrew J. Naylor, A. Robert Armstrong, M. Saiful Islam and Peter G. Bruce

Advanced Energy Materials, 2017, 7
DOI: 10.1002/aenm.201601043

Phase relations and electrochemical research for vanadium-based compounds in Li2O–V2O3–P2O5 system

Zhiyong Liang, Jianzhong Zhu, Quan Kuang, Chou Wu, Jinhui Liao, Qinghua Fan, Youzhong Dong and Yanming Zhao

Journal of Solid State Chemistry, 2021, 295, 121928
DOI: 10.1016/j.jssc.2020.121928

An elaborate insight of lithiation behavior of V2O5 anode

Bo Yan, Xifei Li, Xinyuan Fu, Lulu Zhang, Zhimin Bai and Xuelin Yang

Nano Energy, 2020, 78, 105233
DOI: 10.1016/j.nanoen.2020.105233

Intermediate phases in sodium intercalation into MoS2 nanosheets and their implications for sodium-ion batteries

Qianqian Li, Zhenpeng Yao, Jinsong Wu, Sagar Mitra, Shiqiang Hao, Tuhin Subhra Sahu, Yuan Li, Chris Wolverton and Vinayak P. Dravid

Nano Energy, 2017, 38, 342
DOI: 10.1016/j.nanoen.2017.05.055

Discharge Profile and Its Correlation with Estimated Parametric Sensitivity and Electrical Contact Resistance Losses in Li-Ion Battery

G. Thamarai Selvi and Shailendra K. Jha

J. Electrochem. Soc., 2021, 168, 110511
DOI: 10.1149/1945-7111/ac3349

Structure and ionic dynamics of Mn- and Fe-based Ca-ion battery electrode materials from molecular simulations

Rachita Panigrahi and Bhabani S. Mallik

Ionics, 2025, 31, 8073
DOI: 10.1007/s11581-025-06457-0

Geometric consideration of nanostructures for energy storage systems

J. Park, J. Li, W. Lu and A. M. Sastry

Journal of Applied Physics, 2016, 119
DOI: 10.1063/1.4939282

Electrical structure, magnetic polaron and lithium ion dynamics in four mixed-metal oxide multiple-phase electrode cathode material for Li ion batteries from density functional theory study

Tae Hoon Eom, Yi Xiao, Jeong In Han and Fu Chun Zhang

Computational Materials Science, 2017, 132, 92
DOI: 10.1016/j.commatsci.2017.02.025

Optimization of superionic conductivity in batteries with solid-state electrolytes

Andrew Das Arulsamy

Solid State Ionics, 2025, 428, 116937
DOI: 10.1016/j.ssi.2025.116937

Order-disorder structural engineering of vanadium oxide anode: Balancing ionic and electronic dynamic for fast-charging aqueous Li-ion battery

Mengxia Cui, Mingzhuang Liu, Xinghua Li, Weijian Shi, Yang Yu, Jiaxing Li, Yu Liu, Fang Zhang, Wenbo Wang, Xiaowei Li, Changlu Shao and Yichun Liu

Energy Storage Materials, 2024, 70, 103453
DOI: 10.1016/j.ensm.2024.103453

Sodium Ion Diffusion and Voltage Trends in Phosphates Na4M3(PO4)2P2O7 (M = Fe, Mn, Co, Ni) for Possible High-Rate Cathodes

Stephen M. Wood, Chris Eames, Emma Kendrick and M. Saiful Islam

J. Phys. Chem. C, 2015, 119, 15935
DOI: 10.1021/acs.jpcc.5b04648

Molybdenum-Suboxide Thin Films as Anode Layers in Planar Lithium Microbatteries

Ambadi Lakshmi-Narayana, Obili M. Hussain, Chintalapalle V. Ramana, Marco Camacho-Lopez, Ashraf Abdel-Ghany, Ahmed Hashem, Alain Mauger and Christian M. Julien

Electrochem, 2020, 1, 160
DOI: 10.3390/electrochem1020012

ParamGULP: An efficient Python code for obtaining interatomic potential parameters for General Utility Lattice Program

José Diogo L. Dutra, Thiago D. Bispo, Sabrina M. de Freitas and Marcos V. dos S. Rezende

Computer Physics Communications, 2021, 265, 107996
DOI: 10.1016/j.cpc.2021.107996

Structural and Mechanistic Insights into Fast Lithium-Ion Conduction in Li4SiO4–Li3PO4 Solid Electrolytes

Yue Deng, Christopher Eames, Jean-Noël Chotard, Fabien Lalère, Vincent Seznec, Steffen Emge, Oliver Pecher, Clare P. Grey, Christian Masquelier and M. Saiful Islam

J. Am. Chem. Soc., 2015, 137, 9136
DOI: 10.1021/jacs.5b04444