Article
Chemistry, Physical
Mingcui Sun, Chuqiao Sun, Yue Wang, Zheng Xu, Lixun Feng, Haozeng Zhao, Ying Liu, Xiaoning Guan, Changcheng Chen, Pengfei Lu, Xiaoguang Ma
Summary: This study modulates the ionic conductivity of lithium rich anti-perovskite by introducing superhalogen and identifies Li3SAlF4 and Li3SReO4 as potential solid electrolyte materials for practical applications.
SOLID STATE IONICS
(2023)
Review
Chemistry, Multidisciplinary
Yanfeng Dong, Pengchao Wen, Haodong Shi, Yan Yu, Zhong-Shuai Wu
Summary: This review systematically summarizes the recent developments in advanced sodium-based solid-state electrolytes (SSEs) for solid-state sodium metal batteries (SSMBs). The fundamental mechanisms and key parameters of SSEs are introduced, and various types of inorganic and polymer SSEs, as well as inorganic-polymer hybrid SSEs, are discussed in detail. The roles of structure optimization and interface engineering in boosting electrochemical performance in SSMBs are emphasized. The key challenges and promising prospects for advanced SSEs are briefly proposed, including interface optimization, molecular design of polymer SSEs, objective evaluation, and multiscale characterizations.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Yuyao Zhang, Tingjie Zhan, Yang Sun, Lun Lu, Baoliang Chen
Summary: This study explores the potential of machine learning in predicting ionic conductivity in NASICON. A database of 211 datasets, covering 160 NASICON materials, was used to develop and optimize random forest and neural network models. The results show that the stoichiometric count of Na plays a pivotal role in ionic conductivity, while synthesis parameters have comparable significance to structural factors in determining conductivity.
Article
Chemistry, Physical
Ardeshir Baktash, Baris Demir, Qinghong Yuan, Debra J. Searles
Summary: The type and distribution of defects in Li3OCl significantly affect the diffusion coefficient, with the highest conductivity achieved in a sample with a regular distribution of LiCl Schottky defects. Introducing these defects only causes minor changes in the elastic properties of Li3OCl solid electrolytes, benefiting the design of high-performance all-solid-state Li-ion batteries.
ENERGY STORAGE MATERIALS
(2021)
Article
Chemistry, Physical
Trang Thi Vu, Hyeong Jun Cheon, Seo Young Shin, Ganghoon Jeong, Eunsol Wi, Mincheol Chang
Summary: Solid-state lithium batteries (SSLBs) based on solid-state electrolytes (SSEs) are ideal candidates to overcome the limitations and safety hazards of traditional Li-ion batteries. Hybrid electrolytes, which integrate the benefits of single inorganic solid electrolytes (ISEs) and solid polymer electrolytes (SPEs), have attracted significant interest for use in SSLBs due to their high ionic conductivity, low interfacial impedance, and electrode stability.
ENERGY STORAGE MATERIALS
(2023)
Article
Nanoscience & Nanotechnology
Yu Ye, Zhi Deng, Lei Gao, Kangdi Niu, Ruo Zhao, Juncao Bian, Shuai Li, Haibin Lin, Jinlong Zhu, Yusheng Zhao
Summary: The study demonstrates that Li2OHBr-containing PEO polymer electrolyte can alleviate the interfacial issues of 3D-structured metal-based electrodes and suppress lithium dendrite formation, improving the cycle stability and rate performance of lithium-metal batteries.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Engineering, Electrical & Electronic
Yanan Teng, Jiahui Guo, Yong Wang, Weiyan Sun, Huan Liu, Jie Bai, Chunping Li
Summary: In this study, one-dimensional perovskite nanotubes were successfully synthesized and added into the composite electrolyte. The results showed that the nanotubes and polymer chains provided 3D fast Li+ transport pathways, leading to significantly improved Li+ conductivity of the electrolyte. Moreover, an enlarged electrochemical window and higher Li+ transfer number were achieved compared to the electrolyte without filler.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2022)
Article
Chemistry, Multidisciplinary
Xiaoyan Zhou, Zhuo Li, Wanming Li, Xiaogang Li, Jialong Fu, Lu Wei, Hui Yang, Xin Guo
Summary: A cross-linking quasi-solid electrolyte is developed to suppress sodium dendrite growth in sodium metal batteries, resulting in improved cycling stability and discharge capacity.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Review
Chemistry, Multidisciplinary
Kaishuai Yang, Dayong Liu, Zhengfang Qian, Dongting Jiang, Renheng Wang
Summary: This review focuses on the advanced computational methods and ion migration mechanisms of solid-state electrolytes for sodium batteries. It also covers recent progress on various types of solid sodium-ion conductors and outlines current challenges and future opportunities. Additionally, it highlights the importance of computational studies in accelerating research progress of high-performance sodium-ion solid-state electrolytes.
Article
Chemistry, Physical
Jong Seok Kim, Seungwon Jung, Hiram Kwak, Yoonjae Han, Suhwan Kim, Jongwoo Lim, Yong Min Lee, Yoon Seok Jung
Summary: A novel halide-sulfide hybrid catholyte design is reported for Ni-rich layered oxide cathodes in all-solid-state Li batteries. The hybrid catholyte consists of Li3YCl6 coatings for protection and Li6PS5Cl as a Li+conductor, which significantly improves the performance of the Li[Ni0.88Co0.11Al0.01]O2 cathodes.
ENERGY STORAGE MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Wuliang Feng, Lei Zhu, Xiaoli Dong, Yonggang Wang, Yongyao Xia, Fei Wang
Summary: Lithium-rich antiperovskites (LiRAPs) solid electrolytes have many advantages, but they are hygroscopic and prone to decomposition in air, which limits their application in all-solid-state lithium batteries (ASSLBs). In this study, the hygroscopic behavior of Li3-x(OHx)Cl is investigated and a moisture-resistive Li3-x(OHx)Cl0.9F0.1 is successfully synthesized by fluorine doping. Two prototypes of ASSLBs are assembled using LiRAPs as the solder, demonstrating the feasibility of low-temperature sintering with low interfacial resistance. Understanding the hygroscopicity of LiRAPs and integrating moisture-resistive LiRAPs with ASSLBs provide an effective way to fabricate ASSLBs.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Physical
Fumika Tsuji, Akira Nasu, Atsushi Sakuda, Masahiro Tatsumisago, Akitoshi Hayashi
Summary: In this study, Na3PS4 electrolytes with partial substitution of P5+ with W6+ were investigated for all-solid-state sodium batteries. The Na2.85P0.85W0.15S4 electrolyte exhibited higher ionic conductivity and showed potential for improving battery performance.
JOURNAL OF POWER SOURCES
(2021)
Article
Chemistry, Physical
Seokbum Kang, Chang-eui Yang, Boosik Jeon, Bonhyeop Koo, Seung-Tae Hong, Hochun Lee
Summary: A new study introduces a sulfone-based crystalline organic electrolyte (SCOEs) for all-solid-state sodium batteries, which shows improved ionic conductivity, cycling performance, excellent oxidative stability, and meltable characteristics for intimate electrode contact, with negligible flammability compared to conventional carbonate electrolytes.
ENERGY STORAGE MATERIALS
(2021)
Article
Chemistry, Physical
Maoyi Yi, Jie Li, Xinming Fan, Maohui Bai, Zhi Zhang, Bo Hong, Zhian Zhang, Guorong Hu, Huai Jiang, Yanqing Lai
Summary: Single-crystal LiNi0.6Mn0.1Co0.3O2 cathodes in ASSBs with PEO-based electrolyte exhibit higher Li+ diffusion coefficient, higher initial specific capacity, stable cycling performance, and exceptional rate capability compared to conventional polycrystalline LiNi0.6Mn0.1Co0.3O2 cathodes. The poor performance of polycrystalline cathodes is mainly attributed to structural deterioration and formation of a rock-salt phase. Single-crystal Ni-rich cathodes show promise in achieving ASSBs with high energy and power density.
JOURNAL OF MATERIALS CHEMISTRY A
(2021)
Article
Electrochemistry
Tho Thieu, Elisabetta Fedeli, Oihane Garcia-Calvo, Izaskun Combarro, Juan Nicolas, Idoia Urdampilleta, Andriy Kvasha
Summary: The study successfully developed a solid-state pouch cell showing long cycle life and excellent safety, paving the way for practical application.
ELECTROCHIMICA ACTA
(2021)
Article
Chemistry, Physical
Mahdi Amachraa, Shuxing Li, Po-Yuan Huang, Ru-Shi Liu, Zhenbin Wang, Rong-Jun Xie, Shyue Ping Ong
Summary: This study elucidates the crystal structure of the LaSiO2N phosphor host and proposes a method to improve luminescent properties by eliminating Eu3+. A series of M1+xLa4-xSi3O13-x/2:Eu2+ (x approximately 1.5, M = Ca/Sr/Ba) phosphors with unprecedented ultra-broadband emission spectra and excellent thermal stability are developed. Detailed investigations reveal that the formation of oxygen vacancies affects the emission spectra through geometrical alteration of the Eu2+ local environment.
CHEMISTRY OF MATERIALS
(2022)
Article
Chemistry, Inorganic & Nuclear
Dawei Zhang, Jiyun Park, Boyuan Xu, Cijie Liu, Wei Li, Xingbo Liu, Yue Qi, Jian Luo
Summary: Aliovalent doping can adjust the formation energy of oxygen vacancies in perovskite oxides. This study investigates normal and abnormal aliovalent doping effects on redox behaviors in medium-entropy compositionally complex perovskite oxides, showing different trends in oxygen non-stoichiometry with respect to the molar ratio x. The abnormal observation is explained by the energy loss near edge structure (ELNES) analysis and density functional theory (DFT) calculations, revealing the oxidation states of different elements and their impact on oxygen vacancy formation energy.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Physical
Marc Francis V. Hidalgo, Isik Su Buyuker, Gabrielle E. Kamm, Zhuoying Zhu, Antonin Grenier, Mateusz J. Zuba, Zhi Deng, Yanxu Zong, Carol Kaplan, Natasha A. Chernova, Guangwen Zhou, Louis F. J. Piper, Shyue Ping Ong, Karena W. Chapman, M. S. Whittingham
Summary: This paper investigates the use of Ti and Nb substitution to improve the thermal stability and electrochemical performance of LiVOPO4. The results show that even 1% substitution can improve the initial capacity and long term cycling capability of LiVOPO4, reducing capacity fade and improving Li+ ion diffusion.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Materials Science, Multidisciplinary
Qizhang Yan, Jian Luo
Summary: A series of electric field-induced microstructural evolution phenomena are observed in polycrystalline Bi2O3-doped ZnO, and the underlying mechanisms are revealed. The migration of bismuth (Bi) towards the negative electrode is driven by an applied electric field, which creates a Bi-free zone near the anode and forms a junction between ZnO and Bi2O3-doped ZnO, resulting in the generation of porosity and abnormal grain growth. The formation of three distinct types of grain boundaries (GBs) and the complex transitions between disordered and ordered GBs are observed using aberration-corrected electron microscopy.
ADVANCED ENGINEERING MATERIALS
(2023)
Article
Chemistry, Physical
Shyue Ping Ong, Xingyu Guo, Chi Chen
Summary: In this study, the intercalation chemistry of DRX-Li3V2O5 anode was investigated using DFT calculations, machine learning cluster expansions, and interatomic potentials. The study found that Li ions mainly intercalate into tetrahedral sites during charging, while a majority of Li and V ions at octahedral sites remain stable. Molecular dynamics simulations attributed the fast-charging capability of DRX-Li3V2O5 to the facile diffusivity of Li+ via a tetrahedral-octahedral-tetrahedral pathway. This work provides insights into the high-performance DRX-Li3V2O5 anode and suggests avenues for the discovery of other disordered anode materials.
CHEMISTRY OF MATERIALS
(2023)
Article
Chemistry, Physical
Dawei Zhang, Hector A. De Santiago, Boyuan Xu, Cijie Liu, Jamie A. Trindell, Wei Li, Jiyun Park, Mark A. Rodriguez, Eric N. Coker, Joshua D. Sugar, Anthony H. McDaniel, Stephan Lany, Liang Ma, Yi Wang, Gregory Collins, Hanchen Tian, Wenyuan Li, Yue Qi, Xingbo Liu, Jian Luo
Summary: This study explores a new class of compositionally complex perovskite oxides as redox compounds for solar thermochemical hydrogen (STCH) generation. The compound (La0.8Sr0.2)(Mn0.2Fe0.2Co0.4Al0.2)O3 achieves an optimal thermodynamic and kinetic balance, leading to a maximum H2 production. The phase stability during redox cycling is maintained through entropy stabilization.
CHEMISTRY OF MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Mingde Qin, Sashank Shivakumar, Jian Luo
Summary: This study achieved exceptional high-temperature stability and improved sinterability for TiNbMoTaW-based refractory high-entropy nanoalloys (RHENs). Bulk pellets of RHENs were fabricated through ball milling and spark plasma sintering, achieving high relative densities and small grain sizes. The addition of Ni promoted sintering while maintaining high-temperature stability against rapid grain growth in high-entropy TiNbMoTaW alloys.
JOURNAL OF MATERIALS SCIENCE
(2023)
Article
Materials Science, Ceramics
Heidy Vega, Mingde Qin, Jian Luo
Summary: A set of compositionally complex refractory oxides containing various elements has been successfully fabricated, including both single-phase and dual-phase compositions. The dual-phase equilibria are governed by a thermodynamic relation, and the ratio of trivalent rare-earth cations in different phases depends on the ionic radius. These thermodynamic relations are crucial for designing dual-phase compositionally complex ceramics.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2023)
Article
Materials Science, Multidisciplinary
Shruti Hariyani, Xinxin Xing, Mahdi Amachraa, Jiming Bao, Shyue Ping Ong, Jakoah Brgoch
Summary: The invention of InGaN blue LED backlighting has revolutionized computers, televisions, and smartphones. However, prolonged exposure to the intense blue light emission from these displays can lead to insomnia and mood disorders. This study presents a new oxynitride phosphor, K3AlP3O9N:Eu2+, which exhibits a narrow and efficient blue photoluminescence upon violet excitation. By combining this phosphor with red- and green-emitting phosphors, it allows for access to approximately 10% more colors than a commercial tablet. This development has the potential to create next-generation, human-centric displays by reducing blue light emissions.
ADVANCED OPTICAL MATERIALS
(2023)
Article
Chemistry, Physical
Jiyun Park, Boyuan Xu, Jie Pan, Dawei Zhang, Stephan Lany, Xingbo Liu, Jian Luo, Yue Qi
Summary: Using binary and quaternary A-site mixed {A}FeO(3) as a model system, we found that as more cation types are mixed on the A-site, the cell lattice becomes more cubic-like but the local Fe-O octahedrons are more distorted. By comparing different statistical models with experiments, we showed that considering the oxygen vacancy formation energies (E-V(f)) distribution and the vacancy interactions is crucial for accurately predicting the oxygen nonstoichiometry (delta). The E-V(f) distribution, including both the average and the spread, can be optimized to improve delta delta in some hydrogen production levels for solar thermochemical hydrogen production.
NPJ COMPUTATIONAL MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Jian Luo, Naixie Zhou
Summary: As high-entropy alloys gain attention, the question of whether grain boundaries can also have high entropy arises. The concept of high-entropy grain boundaries as counterparts to high-entropy materials is discussed, emphasizing the specific thermodynamic characteristics they should possess. Using a segregation model, it is shown that both grain boundary and bulk high-entropy effects can reduce grain boundary energy with increasing temperature in multicomponent alloys, where the effective grain boundary entropy can increase with the number of components. The paper also discusses how high-entropy grain boundaries can stabilize nanocrystalline alloys at high temperatures through thermodynamic and kinetic effects.
COMMUNICATIONS MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Dawei Zhang, Yan Chen, Heidy Vega, Tianshi Feng, Dunji Yu, Michelle Everett, Joerg Neuefeind, Ke An, Renkun Chen, Jian Luo
Summary: Neutron diffraction and total scattering techniques were used to investigate a series of single-phase 10-component compositionally complex fluorite-based oxides (10CCFBOxNb). It was found that a long-range order-disorder transition occurred at x = 0.81 ± 0.01. Rietveld refinements of neutron diffraction patterns suggested that this transition was caused by the migration of oxygen anions. In addition, diffuse scattering was observed in Nb-rich compositions, indicating the presence of short-range order.
ADVANCED POWDER MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Jasleen Kaur, Manas Likhit Holekevi Chandrappa, Chi Chen, Shyue Ping Ong
Summary: Vanadium oxides have been extensively studied as phase-change memory units in artificial synapses for neuromorphic computing due to their metal-insulator transitions (MIT) at or near room temperature. Recently, injection of charge carriers into vanadium oxides has been proposed as an alternative switching mechanism and potentially as a means to tune the MIT temperature. In this study, we explore the formation and migration barriers of small polarons in low temperature insulating phases of V3O5, VO2, and V2O3 using density functional theory calculations. We find that V3O5 exhibits very low polaron migration barriers compared to V2O3 and VO2, leading to higher polaronic conductivity and suggesting that the triggering of the MIT via injection of charge carriers is due to the formation of small polarons that can migrate rapidly through the crystal.
Article
Nanoscience & Nanotechnology
Sashank Shivakumar, Keqi Song, Chunyang Wang, Tianjiao Lei, Huolin L. Xin, Timothy J. Rupert, Jian Luo
Summary: This study investigates the enhanced sintering effect of Ni addition in high-entropy alloy MoNbTaW. The experiments reveal complete grain boundary wetting above the bulk solidus line and suggest the presence of a liquid-like interfacial phase below the line. The calculated GB phase diagram predicts high-temperature GB disordering and rationalizes the observed Ni-activated sintering.
SCRIPTA MATERIALIA
(2024)
Article
Chemistry, Multidisciplinary
Qizhang Yan, Shu-Ting Ko, Andrew Dawson, David Agyeman-Budu, Grace Whang, Yumin Zhao, Mingde Qin, Bruce S. Dunn, Johanna Nelson Weker, Sarah H. Tolbert, Jian Luo
Summary: A thermodynamically driven grain boundary engineering method is used to improve alloy-type anodes by the spontaneous formation of 2D interfacial phases. The addition of 2.8 at% Bi-doped SnSb enhances cycling stability and rate capability, despite the larger size and higher density compared to the undoped SnSb reference sample. The formation of a nanoscale liquid-like interfacial phase and suppressed intergranular cracking contribute to the improved performance.
CELL REPORTS PHYSICAL SCIENCE
(2022)
