All publications by categories in reversed chronological order.
+: Equal Contribution
*: Corresponding Author
_: Memeber from Ouyang group


  1. 77
    Design principle for anode stable solid-state electrolytes Tan-Lien Pham, Lin Wang, Bin Ouyang* Journal, Submitted
  2. 76
    Charting the Electronic Structure for Discovering Low-cost Intermetallic Catalysts Zhengda He, Bin Ouyang* Journal, Submitted
  3. 75
    Design Principle of Disordered Rocksalt Type Overlithiated Anode for High Energy Density Batteries Yufang He, Zhengda He, Bin Ouyang* Journal, Submitted
  4. 74
    Unraveling the Fast Ionic Conduction in NASICON-Type Materials Yufang He, Elena Scivally, Ajay Shaji, Bin Ouyang*, Yan Zeng* Journal, Submitted


  1. 73
    Phase selection rules of multi-principal element alloys Lin Wang, Bin Ouyang* Advanced Materials, 2024 [Abs] [HTML] [PDF]
  2. 72
    Design Principle of Carbon-Supported Single-Atom Catalysts – Interplay between d-Orbital Periodicity and Local Hybridization Zhengda He, Jingyang Wang*, Bin Ouyang* Chemistry of Materials, 2024 [Abs] [HTML] [PDF]
  3. 71
    Selective formation of metastable polymorphs in solid-state synthesis Yan Zeng, Nathan Szymanski, Tanjin He, KyuJung Jun, Leighanne Gallington, Haoyan Huo, Christopher Bartel, Bin Ouyang, Gerbrand Ceder* Science Advances, 2024 [Abs] [HTML] [PDF]
  4. 70
    Promoting Fast Ion Conduction in Li-Argyrodite through Lithium Sublattice Engineering Po-Hsiu Chien, Bin Ouyang*, Xuyong Feng*, Lei Dong, David Mitlin, Jagjit Nanda, Jue Liu* Chemistry of Materials, 2024 [Abs] [HTML] [PDF]
  5. 69
    The rise of high-entropy battery materials Bin Ouyang*, Yan Zeng* Nature Communications, 2024 [Abs] [HTML] [PDF]
  6. 68
    Unlocking Li superionic conductivity in face-centred cubic oxides via face-sharing configurations Yu Chen, Zhengyan Lun, Xinye Zhao, Krishna Koirala, Linze Li, Yingzhi Sun, Christopher O’Keefe, Xiaochen Yang, Zijian Cai, Chongmin Wang, Huiwen Ji*, Clare Grey*, Bin Ouyang*, Gerbrand Ceder* Nature Materials, 2024 [Abs] [HTML] [PDF]


  1. 67
    Atomic-scale probing of short-range order and its impact on electrochemical properties in cation-disordered oxide cathodes Linze Li, Bin Ouyang*, Zhengyan Lun, Haoyan Huo, Dongchang Chen, Yuan Yue, Colin Ophus, Wei Tong, Guoyin Chen, Gerbrand Ceder*, Chongmin Wang* Nature Communications, 2023 [Abs] [HTML] [PDF]
  2. 66
    Weak Correlation between the Polyanion Environment and Ionic Conductivity in Amorphous Li–P–S Superionic Conductors Byungju Lee, KyuJung Jun, Bin Ouyang, Gerbrand Ceder* Chemistry of Materials, 2023 [Abs] [HTML] [PDF]
  3. 65
    Semigrand-canonical Monte-Carlo simulation methods for charge-decorated cluster expansions Fengyu Xie, Peichen Zhong, Luis Barroso-Luque, Bin Ouyang, Gerbrand Ceder* Computational Materials Science, 2023 [Abs] [HTML] [PDF]
  4. 64
    Mitigating the High-Charge Detrimental Phase Transformation in LiNiO2 Using Doping Engineering Jianlin Chen, Bin Ouyang, Kristin Persson* ACS Energy Letters, 2023 [Abs] [HTML] [PDF]
  5. 63
    Modeling Short-Range Order in Disordered Rocksalt Cathodes by Pair Distribution Function Analysis Nathan Szymanski, Zhengyan Lun, Jue Liu, Ethan Self, Christopher Bartel, Jagjit Nanda, Bin Ouyang*, Gerbrand Ceder* Chemistry of Materials, 2023 [Abs] [HTML] [PDF]
  6. 62
    Data driven design of compositionally complex energy materials (special issue for rising star in computational materials science) Lin Wang, Zhengda He, Bin Ouyang* Computational Materials Science, 2023 [Abs] [HTML] [PDF]
  7. 61
    Computational investigation of MAX as intercalation host for rechargeable aluminum-ion battery Lin Wang, Jingyang Wang*, Bin Ouyang* Advanced Energy Materials, 2023 [Abs] [HTML] [PDF]
  8. 60
    BaTa0.5Li0.5O2.5: A New Highly Oxygen Deficient Perovskite Oxide-Ion Conductor with Disordered Oxygen Vacancies Jungu Xu*, Qin Cao, Lin Wang, Bin Ouyang*, Tianjie Wei, Jiazheng Hao, Jie Chen, Lunhua He*, Laijun Liu, Kevin Huang* Energy Advances, 2023 [Abs] [HTML] [PDF]
  9. 59
    Design principles for NASICON super-ionic conductors Jingyang Wang, Tanjin He, Xiaochen Yang, Zijian Cai, Yan Wang, Valentina Lacivita, Haegyeom Kim, Bin Ouyang*, Gerbrand Ceder* Nature Communications, 2023 [Abs] [HTML] [PDF]
  10. 58
    Impact of the energy landscape on the ionic transport of disordered rocksalt cathodes Shashwat Anand, Bin Ouyang, Tina Chen, Gerbrand Ceder Physical Review Materials, 2023 [Abs] [HTML] [PDF]
  11. 57
    Patterns Lead the Way to Far-from-equilibrium Materials Pamela Knoll*, Bin Ouyang*, Oliver Steinbock* Acs Physical Chemistry Au, 2023 [Abs] [HTML] [PDF]
  12. 56
    In situ formed partially disordered phases as earth-abundant Mn-rich cathode materials Zijian Cai+, Bin Ouyang+, Han-Ming Hau, Tina Chen, Raynald Giovine, Krishna Koirala, Linze Li, Huiwen Ji, Yang Ha, Yingzhi Sun, Jianping Huang, Yu Chen, Vincent Wu, Wanli Yang, Chongmin Wang, Raphaële Clément, Zhengyan Lun*, Gerbrand Ceder Nature Energy, 2023 [Abs] [HTML] [PDF]
  13. 55
    Inhibiting collective cation migration in Li-rich cathode materials as a strategy to mitigate voltage hysteresis Jianping Huang+, Bin Ouyang+, Yaqian Zhang, Liang Yin, Deok-Hwang Kwon, Zijian Cai, Zhengyan Lun, Guobo Zeng, Mahalingam Balasubramanian, Gerbrand Ceder* Nature Materials, 2023 [Abs] [HTML] [PDF]


  1. 54
    Alternate Synthesis Method for High-Performance Manganese Rich Cation Disordered Rocksalt Cathodes Shripad Patil, Devendrasinh Darbar, Ethan Self, Thomas Malkowski, Vincent Wu, Raynald Giovine, Nathan Szymanski, Rebecca McAuliffe, Bo Jiang, Jong Keum, Krishna Koirala, Bin Ouyang, Katharine Page, Chongmin Wang, Gerbrand Ceder, Raphaële Clément, Jagjit Nanda Advanced Energy Materials, 2022 [Abs] [HTML] [PDF]
  2. 53
    Machine-learning rationalization and prediction of solid-state synthesis conditions Haoyan Huo, Christopher Bartel, Tanjin He, Amalie Trewartha, Alexander Dunn, Bin Ouyang, Anubhav Jain, Gerbrand Ceder* Chemistry of Materials, 2022 [Abs] [HTML] [PDF]
  3. 52
    Design principles for zero-strain Li-ion cathodes Xinye Zhao+, Yaosen Tian+, Zhengyan Lun, Zijian Cai, Tina Chen, Bin Ouyang*, Gerbrand Ceder* Joule, 2022 [Abs] [HTML] [PDF]
  4. 51
    Understanding the Fluorination of Disordered Rocksalt Cathodes through Rational Exploration of Synthesis Pathways Nathan Szymanski+, Yan Zeng+, Tyler Bennett, Shripad Patil, Jong Keum, Ethan Self, Jianming Bai, Zijian Cai, Raynald Giovine, Bin Ouyang, Feng Wang, Christopher Bartel, Raphaële Clément, Wei Tong, Jagjit Nanda, Gerbrand Ceder* Chemistry of Materials, 2022 [Abs] [HTML] [PDF]
  5. 50
    Equilibrium Particle Shape and Surface Chemistry of Disordered Li-excess, Mn-rich Li-ion Cathodes through First-principles Modeling Jordan Burns*, Bin Ouyang, Jianli Cheng, Matthew Horton, Martin Siron, Oxana Andriuc, Ruoxi Yang, Gerbrand Ceder, Kristin Persson* Chemistry of Materials, 2022 [Abs] [HTML] [PDF]
  6. 49
    Enhanced ionic conductivity and lack of paddle-wheel effect in pseudohalogen-substituted Li argyrodites Yingzhi Sun+, Bin Ouyang+, Yan Wang, Zhang Yaqian, Shuo Sun, Zijian Cai, Valentina Lacivita, Yinsheng Guo, Gerbrand Ceder* Matter, 2022 [Abs] [HTML] [PDF]
  7. 48
    Cluster Expansions of Multicomponent Ionic Materials: Formalism & Methodology Luis Barroso-Luque*, Peichen Zhong, Yang Julia, Fengyu Xie, Tina Chen, Bin Ouyang, Gerbrand Ceder* Physical Review B, 2022 [Abs] [HTML] [PDF]
  8. 47
    High-entropy mechanism to boost ionic conductivity Yan Zeng+, Bin Ouyang+*, Jue Liu, Young-Woon Byeon, Zijian Cai, Lincoln Miara, Yan Wang, Gerbrand* Ceder Science, 2022 [Abs] [HTML] [PDF]
  9. 46
    Thermodynamically Driven Synthetic Optimization for Cation-Disordered Rock Salt Cathodes Zijian Cai+, Ya-Qian Zhang+, Zhengyan Lun+, Bin Ouyang, Leighanne Gallington, Yingzhi Sun, Han-Ming Hau, Yu Chen, Mary Scott*, Gerbrand Ceder* Advanced Energy Materials, 2022 [Abs] [HTML] [PDF]


  1. 45
    Cation-disordered rocksalt-type high-entropy cathodes for Li-ion batteries Zhengyan Lun+, Bin Ouyang+, Deok-Hwang Kwon, Yang Ha, Emily E. Foley, Tzu-Yang Huang, Zijian Cai, Hyunchul Kim, Mahalingam Balasubramanian, Yingzhi Sun, Jianping Huang, Yaosen Tian, Haegyeom Kim, Bryan D. McCloskey, Wanli Yang, Raphaële J Clément, Huiwen Ji*, Gerbrand Ceder* Nature Materials, 2021 [Abs] [HTML] [PDF]
  2. 44
    Synthetic accessibility and stability rules of NASICONs type oxides Bin Ouyang+, Jingyang Wang+, Tanjin He, Christopher Bartel, Haoyan Huo, Yan Wang, Valentina Lacivita, Haegyeom Kim, Gerbrand Ceder* Nature Communications, 2021 [Abs] [HTML] [PDF]
  3. 43
    Computational and experimental search for potential polyanionic K-ion cathode materials Jingyang Wang+, Bin Ouyang+, Hyunchul Kim Kim, Yaosen Tian, Gerbrand Ceder*, Haegyeom Kim* Journal of Materials Chemistry A, 2021 [Abs] [HTML] [PDF]


  1. 42
    Effect of Fluorination on Lithium Transport and Short-Range Order in Disordered-Rocksalt-Type Lithium-Ion Battery Cathodes Bin Ouyang+, Nongnuch Artrith+, Zhengyan Lun+, Zinab Jadidi, Daniil A Kitchaev, Huiwen Ji, Alexander Urban, Gerbrand Ceder* Advanced Energy Materials, 2020 [Abs] [HTML] [PDF]
  2. 41
    Computational investigation of halogen-substituted Na argyrodites as solid-state superionic conductors Bin Ouyang, Yan Wang, Yingzhi Sun, Gerbrand Ceder* Chemistry of Materials, 2020 [Abs] [HTML] [PDF]
  3. 40
    Na+ redistribution by electrochemical Na+/K+ exchange in layered NaxNi2SbO6 Haegyeom Kim, Deok-Hwang Kwon, Jae Chul Kim, Bin Ouyang, Hyunchul Kim, Julia Yang, Gerbrand Ceder* Chemistry of Materials, 2020 [Abs] [HTML] [PDF]
  4. 39
    The interplay between thermodynamics and kinetics in the solid-state synthesis of layered oxides Matteo Bianchini, Jingyang Wang, Raphaële J Clément, Bin Ouyang, Penghao Xiao, Daniil Kitchaev, Tan Shi, Yaqian Zhang, Yan Wang, Haegyeom Kim, Gerbrand Ceder* Nature Materials, 2020 [Abs] [HTML] [PDF]
  5. 38
    Promises and Challenges of Next-Generation “Beyond Li-ion” Batteries for Electric Vehicles and Grid Decarbonization Yaosen Tian+, Guobo Zeng+, Ann Rutt+, Tan Shi+, Haegyeom Kim+, Jingyang Wang, Julius Koettgen, Yingzhi Sun, Bin Ouyang, Tina Chen, Zhengyan Lun, Ziqin Rong, Kristin Persson*, Gerbrand Ceder* Chemical Reviews, 2020 [Abs] [HTML] [PDF]
  6. 37
    Effect of interstitial oxygen and nitrogen on incipient plasticity of NbTiZrHf high-entropy alloys Youxiong Ye*, Bin Ouyang, Chenze Liu, Gerd Duscher, Tai-Gang Nieh* Acta Materialia, 2020 [Abs] [HTML] [PDF]
  7. 36
    Increasing Capacity in Disordered Rocksalt Cathodes by Mg Doping Peichen Zhong+, Zijian Cai+, Yaqian Zhang, Raynald Giovine, Bin Ouyang, Guobo Zeng, Yu Chen, Raphaële Clément, Zhengyan Lun+, Gerbrand Ceder+ Chemistry of Materials, 2020 [Abs] [HTML] [PDF]


  1. 35
    Improved Cycling Performance of Li-Excess Cation-Disordered Cathode Materials upon Fluorine Substitution Zhengyan Lun+, Bin Ouyang+, Daniil A Kitchaev, Raphaële J Clément, Joseph K Papp, Mahalingam Balasubramanian, Yaosen Tian, Teng Lei, Tan Shi, Bryan D McCloskey, Gerbrand Ceder* Advanced Energy Materials, 2019 [Abs] [HTML] [PDF]
  2. 34
    Thermal Transport Engineering in Graphdiyne and Graphdiyne Nanoribbons Yingchun Wan, Shiyun Xiong, Bin Ouyang, Zhihui Niu, Yuxiang Ni, Yu Zhao, Xiaohong Zhang* ACS Omega, 2019 [Abs] [HTML] [PDF]
  3. 33
    Cluster Expansion Framework for the Sr (Ti1–x Fe x) O3–x/2 (0< x< 1) Mixed Ionic Electronic Conductor: Properties Based on Realistic Configurations Bin Ouyang, Tanmoy Chakraborty, Namhoon Kim, Nicola H Perry, Tim Mueller, Narayana R Aluru, Elif Ertekin* Chemistry of Materials, 2019 [Abs] [HTML] [PDF]
  4. 32
    Design Principles for High-Capacity Mn-Based Cation-Disordered Rocksalt Cathodes Zhengyan Lun+, Bin Ouyang+, Zijian Cai, Raphaële J Clément, Deok-Hwang Kwon, Jianping Huang, Joseph K Papp, Mahalingam Balasubramanian, Yaosen Tian, Bryan D McCloskey, Gerbrand Ceder* Chem, 2019 [Abs] [HTML] [PDF]
  5. 31
    Unveiling the mechanism of improved capacity retention in Pmn 2 1 Li 2 FeSiO 4 cathode by cobalt substitution Yan Zeng, Hsien-Chieh Chiu, Bin Ouyang, Jun Song, Karim Zaghib, George P Demopoulos* Journal of Materials Chemistry A, 2019 [Abs] [HTML] [PDF]
  6. 30
    Defect Engineering of Iron-Rich Orthosilicate Cathode Materials with Enhanced Lithium-Ion Intercalation Capacity and Kinetics Yan Zeng, Hsien-Chieh Chiu, Bin Ouyang, Karim Zaghib, George P Demopoulos* ACS Applied Energy Materials, 2019 [Abs] [HTML] [PDF]
  7. 29
    Control of the metal-to-insulator transition by substrate orientation in nickelates J. J. Peng, B. Ouyang, H. Y. Liu, C. S. Hao, S. S. Tang, Y. D. Gu, Y. Yan AIP Advances, 2019 [Abs] [HTML] [PDF]


  1. 28
    Phonon Transport of Zigzag/Armchair Graphene Superlattice Nanoribbons Jianjun Liu, Yang Liu, Yuhang Jing*, Yufei Gao, Junqing Zhao, Bin Ouyang International Journal of Thermophysics, 2018 [HTML] [PDF]
  2. 27
    Conjugated π electron engineering of generalized stacking fault in graphene and h-BN Bin Ouyang*, Cheng Chen, J Song* Nanotechnology, 2018 [Abs] [HTML] [PDF]
  3. 26
    Controllable Phase Stabilities in Transition Metal Dichalcogenides through Curvature Engineering: First-Principles Calculations and Continuum Prediction Bin Ouyang*, Pengfei Ou, Jun Song* Advanced Theory and Simulations, 2018 [Abs] [HTML] [PDF]
  4. 25
    Tunable phase stability and contact resistance of monolayer transition metal dichalcogenides contacts with metal Bin Ouyang*, Shiyun Xiong, Yuhang Jing* npj 2D Materials and Applications, 2018 [Abs] [HTML] [PDF]
  5. 24
    Wafer-scale synthesis of monolayer WSe2: A multi-functional photocatalyst for efficient overall pure water splitting Yongjie Wang, Songrui Zhao, Yichen Wang, David Arto Laleyan, Yuanpeng Wu, Bin Ouyang, Pengfei Ou, Jun Song, Zetian Mi* Nano Energy, 2018 [Abs] [HTML] [PDF]
  6. 23
    Enhanced thermoelectric performance of two dimensional MS2 (M= Mo, W) through phase engineering Bin Ouyang*, Shunda Chen, Yuhang Jing, Tianran Wei, Shiyun Xiong*, Davide Donadio Journal of Materiomics, 2018 [Abs] [HTML] [PDF]
  7. 22
    Atomistic Simulations on the Tensile Deformation Behaviors of Three-Dimensional Graphene (Phys. Status Solidi B 7/2018) Yang Liu, Jianjun Liu, Shaofeng Yue, Junqing Zhao, Bin Ouyang, Yuhang Jing* physica status solidi (b), 2018
  8. 21
    Thermodynamic assessment of the Mo-S system and its application in thermal decomposition of MoS2 Senlin Cui*, Biao Hu, Bin Ouyang, Dongdong Zhao Thermochimica Acta, 2018 [Abs] [HTML] [PDF]


  1. 20
    Microstructure evolution of Inconel 625 with 0.4 wt% boron modification during gas tungsten arc deposition Y Tian, B Ouyang, A Gontcharov, R Gauvin, P Lowden, M Brochu* Journal of Alloys and Compounds, 2017 [Abs] [HTML] [PDF]
  2. 19
    MoS2 heterostructure with tunable phase stability: strain induced interlayer covalent bond formation Bin Ouyang*, Shiyun Xiong*, Zhi Yang, Yuhang Jing, Yongjie Wang Nanoscale, 2017 [Abs] [HTML] [PDF]


  1. 18
    The tunneling magnetoresistance and spin-polarized optoelectronic properties of graphyne-based molecular magnetic tunnel junction Zhi Yang*, Bin Ouyang, Guoqiang Lan, Li-Chun Xu, Ruiping Liu, Xuguang Liu Journal of Physics D: Applied Physics, 2016 [Abs] [HTML] [PDF]
  2. 17
    Bandgap Transition of 2H Transition Metal Dichalcogenides: Predictive Tuning via Inherent Interface Coupling and Strain Bin Ouyang, Zetian Mi, Jun Song* The Journal of Physical Chemistry C, 2016 [Abs] [HTML] [PDF]
  3. 16
    Predictions of thermal expansion coefficients of rare-earth zirconate pyrochlores: A quasi-harmonic approximation based on stable phonon modes Guoqiang Lan, Bin Ouyang, Yushuai Xu, Jun Song*, Yong Jiang Journal of Applied Physics, 2016 [Abs] [HTML] [PDF]
  4. 15
    Atomistic investigation of the influence of hydrogen on dislocation nucleation during nanoindentation in Ni and Pd Xiao Zhou, Bin Ouyang, WA Curtin, Jun Song* Acta Materialia, 2016 [Abs] [HTML] [PDF]
  5. 14
    The thermoelectric performance of bulk three-dimensional graphene Zhi Yang*, Guoqiang Lan, Bin Ouyang, Li-Chun Xu, Ruiping Liu, Xuguang Liu, Jun Song Materials Chemistry and Physics, 2016 [Abs] [HTML] [PDF]
  6. 13
    Tuning Magnetic States of Planar Graphene/h-BN Monolayer Heterostructures via Interface Transition Metal-Vacancy Complexes Bin Ouyang, Jun Song* The Journal of Physical Chemistry C, 2016 [Abs] [HTML] [PDF]
  7. 12
    Phase engineering of MoS 2 through GaN/AlN substrate coupling and electron doping Bin Ouyang, Pengfei Ou, Yongjie Wang, Zetian Mi, Jun Song* Physical Chemistry Chemical Physics, 2016 [Abs] [HTML] [PDF]
  8. 11
    Covalent pathways in engineering h-BN supported graphene Bin Ouyang, Jun Song* Carbon, 2016 [Abs]


  1. 10
    First-Principles Study of Dislocation Slips in Impurity-Doped Graphene Fanchao Meng, Bin Ouyang, Jun Song* The Journal of Physical Chemistry C, 2015 [Abs] [HTML] [PDF]
  2. 9
    The role of low-lying optical phonons in lattice thermal conductance of rare-earth pyrochlores: A first-principle study Guoqiang Lan, Bin Ouyang, Jun Song* Acta Materialia, 2015 [Abs] [HTML] [PDF]
  3. 8
    Synthesis of MoO2 hierarchical peony-like microspheres without a template and their application in lithium ion batteries Shasha Tang, Bin Ouyang, Linyu Yang, Wenhai Ji* RSC Advances, 2015 [Abs] [HTML] [PDF]
  4. 7
    Probing the dynamics of the metallic-to-semiconducting structural phase transformation in MoS2 crystals Yinsheng Guo, Dezheng Sun+, Bin Ouyang+, Archana Raja, Jun Song, Tony F Heinz, Louis E Brus* Nano Lett, 2015 [Abs] [HTML] [PDF]
  5. 6
    Phase engineering of monolayer transition-metal dichalcogenide through coupled electron doping and lattice deformation Bin Ouyang, Guoqiang Lan, Yinsheng Guo, Zetian Mi, Jun Song* Applied Physics Letters, 2015 [Abs] [HTML] [PDF]


  1. 5
    Energetics and kinetics of vacancies in monolayer graphene boron nitride heterostructures Bin Ouyang, Fanchao Meng, Jun Song* 2D Materials, 2014 [Abs] [HTML] [PDF]


  1. 4
    Strain engineering of magnetic states of vacancy-decorated hexagonal boron nitride Bin Ouyang, Jun Song* Applied Physics Letters, 2013 [Abs] [HTML] [PDF]
  2. 3
    Energetics and kinetics of Li intercalation in irradiated graphene scaffolds Jun Song*, Bin Ouyang, Nikhil V Medhekar* ACS applied materials & interfaces, 2013 [Abs] [HTML] [PDF]
  3. 2
    Predicting the Size-and Shape-Dependent Cohesive Energy and Order-Disorder Transition Temperature of Co-Pt Nanoparticles by Embedded-Atom-Method Potential Chenze Liu, Weihong Qi*, Bin Ouyang, Xing Wang, Baiyun Huang Journal of nanoscience and nanotechnology, 2013 [Abs] [HTML]


  1. 1
    Size and shape dependent order–disorder phase transition of Co–Pt nanowires Bin Ouyang, Weihong Qi*, Chenze Liu, Xing Wang, Lanying Wei, Chang Q Sun Computational Materials Science, 2012 [Abs] [HTML] [PDF]