Yifei Mo

Yifei Mo

Professor of Materials Science and Engineering, University of Maryland.

Publications

Google Scholar profile
Patents

(* corresponding author, # Mo group member, 1 co-first author)

99. Kiyan Amirian, Ramanuja Srinivasan Saravanan, Felix Adams, Charles E. Schwarz, Yifei Mo*, “FPBench: Application-Oriented Error Decomposition for Foundation Potentials”, arXiv:2609.05714
FPBench introduces an application-oriented benchmark that decomposes foundation-potential errors on representative tasks — force prediction, energy ranking, and ion migration — into targeted metrics that pinpoint where and why models fail, guiding FP development. Code · Leaderboard

98. Felix Adams#, Ichiro Takeuchi, Carlos A Ríos Ocampo, Yifei Mo*, “First-Principles Thermodynamic Analysis of Ternary Chalcogenide Phase Change Materials”, arXiv:2604.27120

97. Feipeng Zhao1, Shumin Zhang1, Shuo Wang1#, Joel W. Reid1, Wei Xia, Jue Liu, Graham King, James A. Kaduk, Jianwen Liang, Jing Luo, Yingjie Gao, Feipeng Yang, Yang Zhao, Weihan Li, Sandamini H. Alahakoon, Jinghua Guo, Yining Huang, Tsun-Kong Sham, Yifei Mo*, Xueliang Sun*, “Anion sublattice design enables superionic conductivity in crystalline oxyhalides”, Science, 390, 199–204 (2025)
Discovers mixed-anion oxyhalide Li-ion conductors and derivatives, realizing a structural framework not available in oxides or halides through the mixed-anion strategy — achieving the highest room-temperature conductivity ever reported for a mixed-anion halide (up to 13.7 mS/cm), and the first crystalline oxyhalide superionic conductor discovered, preceding the report by Tanaka et al.

96. Adam G. Jolley, Qiang Bai#, Rishvi Jayathilake, Yifei Mo, Eric D. Wachsman, “Bismuth oxide electrolytes with superior conductivity and stability”, Materials Today, 86, 247–254 (2025)

95. Jiamin Fu1, Changhong Wang1, Shuo Wang1#, Joel W. Reid, Jianwen Liang, Jing Luo, Jung Tae Kim, Yang Zhao, Xiaofei Yang, Feipeng Zhao, Weihan Li, Bolin Fu, Xiaoting Lin, Yang Hu, Han Su, Xiaoge Hao, Yingjie Gao, Shutao Zhang, Ziqing Wang, Jue Liu, Hamid Abdolvand, Tsun-Kong Sham*, Yifei Mo*, Xueliang Sun*, “A cost-effective all-in-one halide material for all-solid-state batteries”, Nature, 643, 111–118 (2025)

94. Yifei Mo*, “Deciphering lithium penetration through solids”, Nature Materials, 24, 487-488 (2025) (News&Views)

93. Charles E. Schwarz, Ramanuja Srinivasan Saravanan, Nina M. Borodin, Yunsheng Liu, Eric D. Wachsman, Yifei Mo*, “Polaron-Based Electronic Conduction in Mixed Ionic-Electronic Conducting Lithium Garnets”, ACS Energy Letters 9, 5334-5340 (2024)

92. Hsin-Yun Chao, Adelaide Nolan#, Alex Hall, Dmitri Golberg, Cheol Park, Wei-Chang David Yang, Yifei Mo, Renu Sharma, John Cumings, “Resistance of Boron Nitride Nanotubes to Radiation-Induced Oxidation”, Journal of Physical Chemistry C 128, 43, 18328–18337 (2024)

91. Zhantao Liu, Alex Chien, Shuo Wang#, Shaowei Song, Mu Lu, Shuo Chen, Shuman Xia, Jue Liu*, Yifei Mo*, Hailong Chen*, “Tuning collective anion motion enables superionic conductivity in solid-state halide electrolytes”, Nature Chemistry, 16, 1584–1591 (2024)
Reports a world-record room-temperature ionic conductivity for halide solid electrolytes, achieved by rationally tuning the superionic transition temperature through halide substitution.

90. Weihan Li1, Minsi Li1, Shuo Wang1#, Po-Hsiu Chien1, Jing Luo, Jiamin Fu, Xiaoting Lin, Graham King, Renfei Feng, Jian Wang, Jigang Zhou, Ruying Li, Jue Liu*, Yifei Mo*, Tsun-Kong Sham*, Xueliang Sun*, “Superionic conducting β-Li3N with high stability towards lithium metal enabling long cycling all-solid-state lithium metal batteries”, Nature Nanotechnology, 20, 265-275 (2024)

89. Yunsheng Liu, Yifei Mo*, “Learning from models: high-dimensional analyses on the performance of machine learning interatomic potentials”, NPJ Computational Materials, 10, 159 (2024)
Code · Interactive Explorer

88. Yunsheng Liu, Yifei Mo*, “Assessing the Accuracy of Machine Learning Interatomic Potentials in Predicting the Elemental Orderings: A Case Study of Li-Al Alloys”, Acta Materialia, 268, 119742 (2024)
Demonstrates that MLIPs trained on only a limited set of phases can still transfer well, accurately predicting a wide array of alloy compositions, lattice structures, and elemental orderings.
Introduces energy-ranking metrics for quantifying the relative stability of complex orderings — critical for alloy thermodynamics, defect equilibria, and phase-diagram prediction. Code

87. Xiangrong Li, Xiang Chen, Qiang Bai, Yifei Mo, Yizhou Zhu, “From atomistic modeling to materials design: computation-driven material development in lithium-ion batteries”, Science China Chemistry 67, 276–290, (2024)

86. Feipeng Zhao, Shumin Zhang, Shuo Wang#, Carmen M. Andrei, Hui Yuan, Jigang Zhou, Jian Wang, Zengqing Zhuo, Yu Zhong, Han Su, Jung Tae Kim, Ruizhi Yu, Yingjie Gao, Jinghua Guo, Tsun-Kong Sham, Yifei Mo#, Xueliang Sun* “Revealing unprecedented cathode interface behavior in all-solid-state batteries with oxychloride solid electrolytes”, Energy Environmental Science, 17, 4055-4063 (2024)

85. Jiamin Fu1, Shuo Wang1#, Duojie Wu1, Jing Luo, Changhong Wang, Jianwen Liang, Xiaoting Lin, Yang Hu, Shumin Zhang, Feipeng Zhao, Weihan Li, Minsi Li, Hui Duan, Yang Zhao, Meng Gu*, Tsun-Kong Sham*, Yifei Mo*, Xueliang Sun*, “Halide Heterogeneous Structure Boosting Ionic Diffusion and High-Voltage Stability of Sodium Superionic Conductors”, Advanced Materials 36, 230812 (2024) (Top Viewed Article in Advanced Materials)
Experimentally confirms our computational prediction of the UCl3-type structure as a new ion conductor framework in Nat. Commun. 14, 7615 (2023).

84. Shuo Wang1#, Jiamin Fu1, Yunsheng Liu#, Ramanuja Srinivasan Saravanan#, Jing Luo, Sixu Deng, Tsun-Kong Sham, Xueliang Sun*, Yifei Mo*, “Design principles for sodium superionic conductors” Nature Communications, 14, 7615 (2023)
Computationally discovered the design principle of face-sharing high-coordination sites for fast Na-ion conduction by applying it to discover the UCl3-type NaxMyCl6 (M = La–Sm) chloride family — experimentally confirmed as a Na-ion conductor of ~1–2 mS/cm (highest in Na halide) in Adv. Mater. 36, 230812 (2024), and shown to also enable fast Li-ion conduction in J. Am. Chem. Soc. 145, 2183-2194 (2023).

83. Changhong Wang1, Shuo Wang1#, Xudong Liu, Yanlong Wu, Ruizhi Yu, Hui Duan, Jung Tae Kim, Huan Huang, Jiantao Wang*, Yifei Mo*, Xueliang Sun*, “New insights into aliovalent substituted halide solid electrolytes for cobalt-free all-solid state batteries”, Energy & Environmental Science, 16, 5136-5143 (2023)

82. Weihan Li1, Minsi Li1, Po-Hsiu Chien1, Shuo Wang1#, Chuang Yu, Graham King, Yongfeng Hu, Qunfeng Xiao, Mohsen Shakouri, Renfei Feng, Bolin Fu, Hamidreza Abdolvand, Adam Fraser, Ruying Li, Yining Huang, Jue Liu*, Yifei Mo*, Tsun-Kong Sham*, Xueliang Sun*, “Lithium-compatible and air-stable Li9N2Cl3 for high-areal-capacity, long-cycling all-solid-state lithium metal batteries”, Science Advances 9,eadh4626 (2023)

81. Yunsheng Liu, Xingfeng He, Yifei Mo*, “The Discrepancies and Error Evaluation Metrics for Machine Learning Interatomic Potentials on Simulating Atom Dynamics”. NPJ Computational Materials 9, 174 (2023)
Shows that low average test errors are insufficient to guarantee accurate atom dynamics, defects, and rare events in MLIPs, and proposes rare-event and dynamics-aware error metrics that better capture physically relevant model failures. Code & Data

80. Menghao Yang, Yunsheng Liu, Yifei Mo*, “Lithium Crystallization at Solid Interfaces”, Nature Communications, 14, 2986 (2023)
Predicted the amorphous-to-BCC Li deposition pathway at solid-electrolyte interfaces — later confirmed experimentally in Nat. Mater. 24, 581-588 (2025).

79. Shuo Wang, Yunsheng Liu, Yifei Mo*, “Frustration in Super-Ionic Conductors Unraveled by the Density of Atomistic States”. Angewandte Chemie Int. Ed. 62, e202215544 (2023) (Very Important Paper ­–top 5% ranked by all reviewers; Hot topic: Artificial Intelligence and Machine Learning)
Our Density of Atomistic States (DOAS) framework turns AI-driven analysis of complex, disordered atomistic dynamics into physically interpretable descriptors, uncovering the frustration mechanisms that govern ion transport.

78. Xuetian Ma, Yifan Ma, Adelaide M. Nolan#, Jianming Bai, Wenqian Xu, Yifei Mo, Hailong Chen*, “Understanding the Polymorphism of Cobalt Nanoparticles Formed in Electrodeposition─An In Situ XRD Study”, ACS Materials Letters, 5, 979–984 (2023)

77. Jiamin Fu1, Shuo Wang1#, Jianwen Liang1, Sandamini H Alahakoon, Duojie Wu, Jing Luo, Hui Duan, Shumin Zhang, Feipeng Zhao, Weihan Li, Minsi Li, Xiaoge Hao, Xiaona Li, Jiatang Chen, Ning Chen, Graham King, Lo-Yueh Chang, Ruying Li, Yining Huang, Meng Gu, Tsun-Kong Sham*, Yifei Mo*, Xueliang Sun*, “Superionic conducting halide frameworks enabled by interface-bonded halides”, Journal of the American Chemical Society, 145, 4, 2183–2194 (2023) (featured cover article)
Confirms the computational prediction of the UCl3-type structure as a new ion conductor framework in Nat. Commun. 14, 7615 (2023).

76. Md Shafiqul Islam, Shuo Wang, Alex T. Hall, Yifei Mo*, “First-Principles Computational Design and Discovery of Solid-Oxide Proton Conductors”, Chemistry of Materials 34, 13, 5938–5948 (2022)

75. Hiram Kwak1, Shuo Wang1#, Juhyoun Park, Yunsheng Liu#, Kyu Tae Kim, Yeji Choi, Yifei Mo*, Yoon Seok Jung*, “Emerging halide superionic conductors for all-solid-state batteries: Design, synthesis, and practical applications”, ACS Energy Letters 7, 1776-1805 (2022) (ACS Editor’s choice: featured one article per day from all ACS journals. Most read article.)

74. Mingjin Cui1, Chunpeng Yang1, Sooyeon Hwang1, Menghao Yang1#, Sean Overa1, Qi Dong, Yonggang Yao, Alexandra H. Brozena, David A. Cullen, Miaofang Chi, Thomas F. Blum, David Morris, Zou Finfrock, Xizheng Wang, Peng Zhang, Vitaliy G. Goncharov, Xiaofeng Guo, Jian Luo, Yifei Mo*, Feng Jiao*, Liangbing Hu*, “Multi-principal elemental intermetallic nanoparticles synthesized via a disorder-to-order transition”, Science Advances, 8, 4, eabm4322 (2022)

73. Ananya Banik, Yunsheng Liu#, Saneyuki Ohno, Yannik Rudel, Alberto Jiménez-Solano, Andrei Gloskovskiie Nella M. Vargas-Barbosa, Yifei Mo* and Wolfgang G. Zeier*,”Can substitutions affect the oxidative stability of lithium argyrodite solid electrolytes?” ACS Applied Energy Materials, 5, 2, 2045–2053 (2022)

72. Matthew S. Radue, Yifei Mo, R. E. Butera*, “Dopant precursor adsorption into single-dimer windows: Towards guided self-assembly of dopant arrays on Si(100)”, Chemical Physics Letters 787, 139258, (2022)

71. Md Shafiqul Islam, Shuo Wang, Adelaide M. Nolan, Yifei Mo*, “First-Principles Computational Design and Discovery of Novel Double-Perovskite Proton Conductors”, Chemistry of Materials 33, 8278–8288 (2021)

70. Adelaide M. Nolan#, Darshana Wickramaratne, Noam Bernstein, Yifei Mo*, Michelle D. Johannes*, “Li+ Diffusion in Amorphous and Crystalline Al2O3 for Battery Electrode Coatings”, Chemistry of Materials 33, 19, 7795–7804 (2021)

69. Menghao Yang, Yifei Mo*, “Interfacial Defect of Lithium Metal in Solid-State Batteries”, Angewandte Chemie Int. Ed. 60, 21494, (2021) (Very Important Paper ­– top 5% ranked by all reviewers)
Discovered a nanometer-thin amorphous Li layer at the Li/solid-electrolyte interface.
Predicted that Li(110)/solid-electrolyte interfaces resist nanopore formation and enable higher cycling rates — later confirmed experimentally in Nat. Synth. 4, 552-561 (2025).

68. Shumin Zhang1, Feipeng Zhao1, Shuo Wang1#, Jianwen Liang, Jian Wang, Changhong Wang, Hao Zhang, Keegan Adair, Weihan Li, Minsi Li, Hui Duan, Yang Zhao, Ruizhi Yu, Ruying Li, Huan Huang, Li Zhang, Shangqian Zhao, Shigang Lu, Tsun-Kong Sham*, Yifei Mo*, Xueliang Sun*, “Advanced High-Voltage All-Solid-State Li-Ion Batteries Enabled by a Dual-Halogen Solid Electrolyte”, Advanced Energy Materials 11, 2100836 (2021)

67. Matthew S. Radue, Sungha Baek, Azadeh Farzaneh, K. J. Dwyer, Quinn Campbell, Andrew D. Baczewski, Ezra Bussmann, George T. Wang, Yifei Mo, Shashank Misra, Robert E. Butera*, “AlCl3-Dosed Si(100)-2 × 1: Adsorbates, Chlorinated Al Chains, and Incorporated Al”, The Journal of Physical Chemistry C, 125, 21, 11336–11347 (2021)

66. Adelaide M. Nolan, Eric D. Wachsman, Yifei Mo*, “Computation-Guided Discovery of Coating Materials to Stabilize the Interface between Lithium Garnet Solid Electrolyte and High-Energy Cathodes for All-Solid-State Lithium Batteries”, Energy Storage Materials 41,571-580, (2021)

65. Menghao Yang, Yunsheng Liu, Adelaide M. Nolan, Yifei Mo*, “Interfacial Atomistic Mechanisms of Lithium Metal Stripping and Plating in Solid-State Batteries”, Advanced Materials 33, 2008081 (2021)
Reveals that Li diffusion at the Li/solid-electrolyte interface is intrinsically fast, but stripping and plating are carrier-limited — bottlenecked by the availability of mobile carriers rather than by the intrinsic migration barrier — driving the contact loss and pore formation that govern interfacial failure.

64. Zachary D. Hood, Xi Chen, Robert L. Sacci, Xiaoming Liu, Gabriel M. Veith, Yifei Mo, Junjie Niu, Nancy J. Dudney, Miaofang Chi, “ Elucidating Interfacial Stability between Lithium Metal Anode and Li Phosphorus Oxynitride via In Situ Electron Microscopy”, Nano Letters 21, 1, 151–157 (2021)

63. Tangyuan Li1, Yonggang Yao1, Zhennan Huang1, Pengfei Xie1, Zhenyu Liu1, Menghao Yang1#, Jinlong Gao, Kaizhu Zeng, Alexandra H. Brozena, Glenn Pastel, Miaolun Jiao, Qi Dong, Jiaqi Dai, Shuke Li, Han Zong, Miaofang Chi, Jian Luo, Yifei Mo#, Guofeng Wang, Chao Wang, Reza Shahbazian-Yassar, Liangbing Hu, “Denary oxide nanoparticles as highly stable catalysts for methane combustion”, Nature Catalysis 4, 62–70 (2021)

62. Yunsheng Liu, Shuo Wang, Adelaide M. Nolan, Chen Ling, Yifei Mo*, “Tailoring the Cation Lattice for Chloride Lithium-Ion Conductors”, Advanced Energy Materials 10, 2002356 (2020)
Establishes design principles for chloride superionic conductors — cation concentration and configuration govern Li-ion conduction in halides, with low cation concentration and sparse/disordered cation distribution enhancing conductivity by reducing cation blocking of diffusion pathways.
Confirmed experimentally: increasing cation concentration was shown to increase blocking of Li-ion migration in LixScCl3+x J. Am. Chem. Soc. 142(15), 7012-7022 (2020); reducing cation concentration raised conductivity in trigonal Li3YCl6 Science 382, 573-579 (2023); and halide spinels were converted from poor to good Li-ion conductors by the same principle J. Am. Chem. Soc. 148, 692-704 (2026); Energy Environ. Sci. 13, 2056-2063 (2020).

61. Yizhou Zhu*, Yifei Mo*, “Materials Design Principles for Air-Stable Lithium/Sodium Solid Electrolytes”, Angewandte Chemie Int. Ed. 59, 17472 (2020)
Uses first-principles thermodynamic computation to reveal which cations are moisture-stable and which are not, ranking them against one another to guide experimental cation selection for air-stable Li/Na solid electrolytes.
Confirmed industrially: a chloride solid electrolyte using exactly this In/Zn/Cd cation combination (Li3+x+yIn1-x-yZnxCdyCl6) was patented for improved air stability Chinese Patent CN121748511A.

60. Ruiliu Wang, Weiwei Ping, Chengwei Wang, Yunsheng Liu#, Jinlong Gao, Qi Dong, Xizheng Wang, Yifei Mo*, Liangbing Hu*, “Computation-Guided Synthesis of New Garnet-Type Solid-State Electrolytes via an Ultrafast Sintering Technique”, Advanced Materials, 32, 2005059 (2020)

59. Md Shafiqul Islam, Adelaide M. Nolan, Shuo Wang, Qiang Bai, Yifei Mo*, “A Computation Study of Fast Proton Diffusion in Brownmillerite Sr2Co2O5”, Chemistry of Materials 32, 12, 5028–5035 (2020)

58. Yirong Gao1, Adelaide M. Nolan1#, Peng Du1, 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 120, 13, 5954–6008 (2020) (ESI Highly Cited Paper)

57. Chengwei Wang1, Weiwei Ping1, Qiang Bai1#, Huachen Cui1, Ryan Hensleigh1, Ruiliu Wang, Alexandra H. Brozena, Zhenpeng Xu, Jiaqi Dai, Yong Pei, Chaolun Zheng, Glenn Pastel, Jinlong Gao, Xizheng Wang, Howard Wang, Ji-Cheng Zhao, Bao Yang, Xiaoyu (Rayne) Zheng*, Jian Luo*, Yifei Mo*, Bruce Dunn, Liangbing Hu*, “A general method to synthesize and sinter bulk ceramics in seconds”, Science 368, 6490, 521-526 (2020) (Front Cover) (ESI Highly Cited Paper)

56. Rusong Chen, Adelaide M. Nolan#, Jiaze Lu, Junyang Wang, Xiqian Yu*, Yifei Mo*, Liquan Chen, Xuejie Huang, Hong Li*, “The Thermal Stability of Lithium Solid Electrolytes with Metallic Lithium”, Joule 4(4), 812-821 (2020)

55. Chengwei Wang, Kun Fu, Sanoop Palakkathodi Kammampata, Dennis W McOwen, Alfred Junio Samson, Lei Zhang, Gregory T Hitz, Adelaide M Nolan, Eric D Wachsman, Yifei Mo, Venkataraman Thangadurai*, Liangbing Hu*, “Garnet-Type Solid-State Electrolytes: Materials, Interfaces, and Batteries”, Chemical Reviews 120, 10, 4257–4300 (2020) (ESI Highly Cited Paper & ESI Hot Paper)

54. Feng Zhu1, Md Shafiqul Islam1#, Lin Zhou1, Zhenqi Gu, Ting Liu, Xinchao Wang, Jun Luo, Ce-Wen Nan, Yifei Mo* Cheng Ma*, “Single-atom-layer traps in a solid electrolyte for lithium batteries”, Nature Communications 11, 1828 (2020) (Editors’ highlight in Energy Materials)

53. Jianwen Liang1, Xiaona Li1, Shuo Wang1#, Keegan R. Adair, Weihan Li, Yang Zhao, Changhong Wang, Yongfeng Hu, Li Zhang, Shangqian Zhao, Shigang Lu, Huan Huang, Ruying Li, Yifei Mo*, Xueliang Sun*, “Site-Occupation-Tuned Superionic LixScCl3+x Halide Solid Electrolytes for All-Solid-State Batteries”, Journal of the American Chemical Society 142(15) 7012-7022 (2020) (ESI Highly Cited Paper)
Confirmed that increasing cation concentration reduces Li-ion conductivity via increased cation blocking — consistent with the design principles proposed in Adv. Energy Mater. 10, 2002356 (2020).

52. Zhantao Liu, Tatiana Zinkevich, Sylvio Indris, Xingfeng He#, Jue Liu, Wenqian Xu, Jianming Bai, Shan Xiong, Yifei Mo, Hailong Chen*, “Li15P4S16Cl3, a Lithium Chlorothiophosphate as a Solid-State Ionic Conductor”, Inorganic Chemistry, 59, 226-234 (2020)

51. Chen-Zi Zhao, Bo-Chen Zhao, Chong Yan, Xue-Qiang Zhang, Jia-Qi Huang, Yifei Mo*, Xiaoxiong Xu*, Hong Li*, Qiang Zhang*, “Liquid phase therapy to solid electrolyte–electrode interface in solid-state Li metal batteries: A review”, Energy Storage Materials 24, 75-84 (2020) (ESI Highly Cited Paper)

50. Daxian Cao, Yubin Zhang, Adelaide M. Nolan#, Jinzhi Sheng, Yifei Mo*, Yan Wang*, Hongli Zhu*, “Stable Thiophosphate-based All-Solid-State Lithium Batteries through Conformally Interfacial Nano Coating”, Nano Letters 20(3), 1483-1490 (2020)

49. Ying Zhang, Xingfeng He#, Zhiqian Chen, Qiang Bai#, Adelaide M Nolan#, Charles A. Roberts, Debasish Banerjee, Tomoya Matsunaga, Yifei Mo*, Chen Ling*, “Unsupervised Discovery of Solid-State Lithium Ion Conductors”, Nature Communications, 10, 5260 (2019) (Editor’s choice in Energy Storage Materials; Top 50 Chemistry and Materials Sciences Articles; Top 25 Most Read Article in Chemistry and Materials Science)
Proposes and demonstrates materials discovery via unsupervised learning, which requires no labeled data and thus overcomes the scarcity of materials property data that limits supervised learning approaches. The unsupervised-learning approach prioritizes candidates from a wide range of materials for accurate first-principles screening.
This discovery based on the unsupervised-learning approach has led to many newly discovered high-conductivity materials with numerous patents.

48. Xingfeng He1, Qiang Bai1, Yunsheng Liu, Adelaide M. Nolan, Chen Ling, Yifei Mo*, “Crystal Structural Framework of Lithium Super-Ionic Conductors”, Advanced Energy Materials 9, 1902078 (2019) (Featured inside front cover)
Identifies enlarged Li sites — large local spaces within the crystal structural framework — as a key feature that promotes disordering/frustration and fast Li-ion conduction, and uses high-throughput screening based on this feature to discover many new fast Li-ion conductor candidates.
Computationally predicted LiTaSiO5 as a new fast Li-ion conductor — confirmed experimentally in Adv. Energy Mater. 9, 1803821 (2019) and Adv. Funct. Mater. 29, 1904232 (2019).

47. Adelaide M. Nolan, Yunsheng Liu, Yifei Mo*, “Solid-State Chemistries Stable with High-Energy Cathodes for Lithium-Ion Batteries”, ACS Energy Letters 4, 2444-2451 (2019)

46. Yao Liu, Qiang Bai#, Adelaide M. Nolan#, Yong-Ning Zhou, Yonggang Wang, Yifei Mo*, Yongyao Xia*, “Lithium Ion Storage in Lithium Titanium Germanate”, Nano Energy 66, 104094 (2019)

45. Adelaide M. Nolan, Yifei Mo*, “A Solid with Liquid-like Diffusion: A Unique Superionic Conductor”, Chem 5 (9), 2289-2290 (2019) Preview

44. Shuo Wang#, Qiang Bai#, Adelaide M. Nolan#, Yunsheng Liu#, Sheng Gong, Qiang Sun*, Yifei Mo*, “Lithium Chlorides and Bromides as Promising Solid-State Chemistries for Fast Ion Conductors with Good Electrochemical Stability”, Angewandte Chemie Int. Ed. 59, 8039-8043 (2019) (ESI Highly Cited Paper)

43. Shan Xiong1, Xingfeng He1#, Aijie Han1, Zhantao Liu, Brian McElhenny, Adelaide M Nolan#, Shuo Chen*, Yifei Mo*, Hailong Chen*, “Computation Guided Design of LiTaSiO5, a New Lithium Ionic Conductor with Sphene Structure”, Advanced Energy Materials 9, 1803821 (2019)
Synthesized LiTaSiO5 predicted by computation as a new fast Li-ion conductor — independently confirmed experimentally in Adv. Funct. Mater. 29, 1904232 (2019).

42. Juan de Pablo, Nicholas Jackson, Michael Webb, Long-Qing Chen, Joel Moore, Dane Morgan, Ryan Jacobs, Tresa Pollock, Darrel schlom, Eric Toberer, James Analytis, Ismaila Dabo, Dean DeLongchamp, Gregory Fiete, Gregory M. Grason, Geoffroy Hautier, Yifei Mo, Krishna Rajan, Evan Reed, Efrain Rodriguez, Vladan Stevanovic, Jin Suntivich, Katsuyo Thornton, Ji-Cheng Zhao, “New Frontiers for the Materials Genome Initiative”, npj Computational Materials 5, 41 (2019)

41. Jian Duan, Wangyan Wu, Adelaide M. Nolan#, Tengrui Wang, Jiayun Wen, Chenchen Hu, Yifei Mo#, Wei Luo*, Yunhui Huang*, “Lithium-Graphite Paste: An Interface Compatible Anode for Solid-State Batteries”, Advanced Materials 31, 1807243 (2019) (Featured front cover) (ESI Highly Cited Paper)

40. Xuetian Ma, Adelaide Nolan#, Shuo Zhang#, Jianming Bai, Wenqian Xu, Lijun Wu, Yifei Mo*, Hailong Chen*, “Guiding Synthesis of Polymorphs of Materials Using Nanometric Phase Diagrams”, Journal of the American Chemical Society 140, 17290-17296 (2018)
Demonstrates the construction of a nanometric phase diagram from first-principles computation, accounting for nuclei size and solution-environment effects that bulk phase diagrams cannot capture, to rationally guide the synthesis of metastable polymorphs — successfully demonstrated experimentally.

39. Adelaide Nolan, Yizhou Zhu, Xingfeng He, Qiang Bai, Yifei Mo*, “Computation-Accelerated Design of Materials and Interfaces for All-Solid-State Lithium-Ion Batteries”, Joule 2, 2016-2046 (2018) (Invited Review) (ESI Highly Cited Paper)

38. Xiulin Fan, Enyuan Hu, Xiao Ji, Yizhou Zhu#, Fudong Han, Sooyeon Hwang, Jue Liu, Seongmin Bak, Zhaohui Ma, Tao Gao, Sz-Chian Liou, Jianming Bai, Xiao-Qing Yang, Yifei Mo#, Kang Xu, Dong Su*, Chunsheng Wang*, “High Energy-Density and Reversibility of Iron Fluoride Cathode Enabled Via an Intercalation-Extrusion Reaction”, Nature Communications, 9, 2324 (2018)

37. Kern Ho Park1, Qiang Bai#1, Dong Hyeon Kim, Dae Yang Oh, Yizhou Zhu#, Yifei Mo*, Yoon Seok Jung*, “Design Strategies, Practical Considerations, and New Solution Processes of Sulfide Solid Electrolytes for All-Solid-State Batteries”, Advanced Energy Materials, 1800035 (2018) (Invited Review) (ESI Highly Cited Paper; Top Downloaded Paper 2018-2019)

36. 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, 1(4), 1626-1634 (2018)

35. Xingfeng He, Yizhou Zhu, Alexander Epstein, Yifei Mo*, “Statistical Variances of Diffusional Properties from Ab Initio Molecular Dynamics Simulations”, NPJ Computational Materials, 4, 18 (2018)
Establishes procedures to quantify the statistical variance of diffusivity and ionic conductivity estimated from AIMD simulations, and to minimize fitting error.

34. Qiang Bai, Lufeng Yang, Hailong Chen*, Yifei Mo*, “Computational Studies of Electrode Materials in Sodium-Ion Batteries”, Advanced Energy Materials, 1702998 (2018) (Invited Review)

33. Qiang Bai, Yizhou Zhu, Xingfeng He, Eric Wachsman, Yifei Mo*, “First Principles Hybrid Functional Study of Small Polarons in Doped SrCeO3 Perovskite: Towards Computation Design of Materials with Tailored Polaron”, Ionics, 24(4), 1139-1151 (2018)

32. Xingfeng He, Yizhou Zhu, Yifei Mo*, “Origin of Fast Ion Diffusion in Super-Ionic Conductors”, Nature Communications, 8, 15893 (2017) (ESI Highly Cited Paper. Most viewed article)

31. Wei Luo, Yunhui Gong, Yizhou Zhu#, Yiju Li, Yonggang Yao, Ying Zhang, Kun Fu, Glenn Pastel, Chuan-Fu Lin, Gary W. Rubloff, Yifei Mo, Eric D. Wachsman*, Liangbing Hu*, “Reducing Interfacial Resistance between Garnet-Structured Solid-State Electrolyte and Li Metal Anode by a Germanium Layer”, Advanced Materials, 29, 1606042 (2017) (ESI Highly Cited Paper)

30. Yizhou Zhu, Xingfeng He, Yifei Mo*, “Strategies Based on Nitride Materials Chemistry to Stabilize Li Metal Anode”, Advanced Science, 1600517 (2017) (ESI Highly Cited Paper)
Discovered by computation that nitride anion chemistry prevents cation reduction and remains stable against lithium metal, proposing nitride-based coating and nitrogen-doping strategies for stable solid-electrolyte interphases and lithium-metal protection.

29. Kun Fu, Yunhui Gong, Shaomao Xu, Yizhou Zhu#, Yiju Li, Jiaqi Dai, Chengwei Wang, Boyang Liu, Glenn Pastel, Hua Xie, Yonggang Yao, Yifei Mo, Eric Wachsman*, Liangbing Hu*, “Stabilizing the Garnet Solid-Electrolyte/Polysulfide Interface in Li–S Batteries”, Chemistry of Materials, 29(19), 8037-8041 (2017)

28. Kun Fu, Yunhui Gong, Boyang Liu, Yizhou Zhu#, Shaomao Xu, Yonggang Yao, Wei Luo, Chengwei Wang, Steven D. Lacey, Jiaqi Dai, Yanan Chen, Yifei Mo, Eric D. Wachsman*, Liangbing Hu*, “Toward garnet electrolyte–based Li metal batteries: An ultrathin, highly effective, artificial solid-state electrolyte/metallic Li interface”, Science Advances, 3, e1601659 (2017) (ESI Highly Cited Paper)

27. Xiaogang Han, Yunhui Gong, Kun Fu, Xingfeng He#, Gregory T. Hitz, Jiaqi Dai, Alex Pearse, Boyang Liu, Howard Wang, Gary Rubloff, Yifei Mo, Venkataraman Thangadurai, Eric D. Wachsman*, Liangbing Hu*, “Negating Interfacial Impedance in Garnet-Based Solid-State Li-Metal Batteries”, Nature Materials, 16, 572–579 (2017) (ESI Highly Cited Paper & ESI Hot Paper)

26. Wei Luo, Yunhui Gong, Yizhou Zhu#, Kun Fu, Jiaqi Dai, Steven Lacey, Chengwei Wang, Boyang Liu, Xiaogang Han, Yifei Mo, Eric D. Wachsman*, Liangbing Hu*, “Transition from Super-lithiophobicity to Super-lithiophilicity of Garnet Solid-State Electrolyte”, Journal of the American Chemical Society, 138, 12258–12262 (2016) (ESI Highly Cited Paper)

25. Yizhou Zhu, Xingfeng He, Yifei Mo*, “First Principles Study on Electrochemical and Chemical Stability of the Solid Electrolyte-Electrode Interfaces in All-Solid-State Li-ion Batteries”, Journal of Materials Chemistry A, 4, 3253-3266 (2016) (Featured Front Cover; 2016 Hot Papers; Most cited research article in 2016; ESI Highly Cited Paper)

24. Jing Li, Kai He, Qingping Meng, Xin Li, Yizhou Zhu#, Sooyeon Hwang, Ke Sun, Hong Gan, Yimei Zhu, Yifei Mo#, Eric Stach, Dong Su*, “Kinetic Phase Evolution of Spinel Cobalt Oxide during Lithiation”, ACS Nano, 10, 9577–9585, (2016)

23. Kai He, Sen Zhang, Jing Li, Xiqian Yu, Qingping Meng, Yizhou Zhu#, Enyuan Hu, Ke Sun, Hongseok Yun, Xiao-Qing Yang, Yimei Zhu, Hong Gan, Yifei Mo, Eric A. Stach, Christopher B. Murray*, Dong Su*, “Visualizing Nonequilibrium Lithiation of Spinel Oxide via In Situ Transmission Electron Microscopy”, Nature Communications, 7, 11441 (2016)

22. Fudong Han1, Yizhou Zhu1#, Xingfeng He#, Yifei Mo*, Chunsheng Wang*, “Electrochemical Stability of Li10GeP2S12 and Li7La3Zr2O12 Solid Electrolytes”, Advanced Energy Materials, 6, 1501590 (2016) (ESI Highly Cited Paper)

21. Zhi Deng, Yifei Mo, Shyue Ping Ong*, “Computational Studies of Solid-State Alkali Conduction in Rechargeable Alkali-ion Batteries”, NPG Asia Materials, 8, e254 (2016) (Invited Review)

20. Yizhou Zhu, Xingfeng He, Yifei Mo*, “Origin of Outstanding Stability in the Lithium Solid Electrolyte Materials: Insights from Thermodynamic Analyses Based on First-Principles Calculations”, ACS Applied Materials & Interfaces, 7, 23685-23693 (2015) (ESI Highly Cited Paper. The most cited article among over 47,000 published articles of the journal since 2009 launch. Most Read article of the journal)

19. Kai He, Feng Lin, Yizhou Zhu#, Xiqian Yu, Jing Li, Ruoqian Lin, Dennis Nordlund, Tsu-Chien Weng, Ryan M. Richards, Xiao-Qing Yang, Eric A. Stach, Yifei Mo*, Huolin L. Xin*, Dong Su*, “Sodiation Kinetics of Metal Oxide Conversion Electrodes: a Comparative Study with Lithiation”, Nano Letters, 15, 5755–5763 (2015)

18. Xingfeng He, Yifei Mo*, “Accelerated Materials Design of Na0.5Bi0.5TiO3 Oxygen Ionic Conductors Based on First Principles Calculations”, Physical Chemistry Chemical Physics, 17, 18035-18044 (2015)

17. Yan E. Wang, William Davidson Richards, Shyue Ping Ong, Lincoln J. Miara, Jae Chul Kim, Yifei Mo, Gerbrand Ceder*, “Design Principles for Solid-state Lithium Superionic Conductors”, Nature Materials, 14,1026–1031(2015) (ESI Highly Cited Paper)

16. Yifei Mo*, Shyue Ping Ong, Gerbrand Ceder, “Insights into Diffusion Mechanisms in P2 Layered Oxide Materials by First-Principles Calculations”, Chemistry of Materials, 26, 5208-5214 (2014)

15. ShinYoung Kang, Yifei Mo, Shyue Ping Ong, Gerbrand Ceder, “Nanoscale Stabilization of Sodium Oxides: Implications for Na–O2 Batteries”, Nano Letters, 14, 1016-1020 (2014)

14. ShinYoung Kang, Yifei Mo, Shyue Ping Ong, Gerbrand Ceder, “A facile mechanism for recharging Li2O2 in Li-O2 batteries”, Chemistry of Materials, 25, 3328-3336 (2013)

13. Yifei Mo, Izabela Szlufarska, “Nanoscale heat transfer: Single hot contacts”, Nature Materials, 12, 9-11 (2013) News & Views

12. Lincoln J Miara, Shyue Ping Ong, Yifei Mo, William Davidson Richards, Youngsin Park, Jae-Myung Lee, Hyo Sug Lee, Gerbrand Ceder, “Effect of Rb and Ta doping on the ionic conductivity and stability of the garnet Li7+2x-y(La3-xRbx)(Zr2-yTay)O12 (0≤x≤0.375, 0≤y≤1) superionic conductor - a first principles investigation”, Chemistry of Materials, 25, 3048-3055 (2013)

11. Shyue Ping Ong, Yifei Mo, William Davidson Richards, Lincoln Miara, Hyo Sug Lee, Gerbrand Ceder, “Phase stability, electrochemical stability and ionic conductivity in the Li10±1MP2X12 family of superionic conductors”, Energy and Environmental Science, 6, 148-156 (2013) (ESI Highly Cited Paper)

10. Yifei Mo, Shyue Ping Ong, Gerbrand Ceder, “First principles study of the Li10GeP2S12 lithium super ionic conductor material”, Chemistry of Materials, 24, 15-17 (2012) (ESI Highly Cited Paper)
A pioneering study applying ab initio molecular dynamics simulations to a superionic conductor, revealing Li10GeP2S12 as a 3D, rather than 1D, Li-ion conductor.

9. Shyue Ping Ong, Yifei Mo, Gerbrand Ceder, “Low hole polaron migration barrier in lithium peroxide”, Physical Review B, 85, 081105 (2012)

8. Yifei Mo, Shyue Ping Ong, Gerbrand Ceder, “First-principles study of the oxygen evolution reaction of lithium peroxide in the lithium-air battery”, Physical Review B, 84, 205446 (2011)

7. Yifei Mo, Donald Stone, Izabela Szlufarska, “Strength of ultrananocrystalline diamond controlled by friction of buried interfaces”, Journal of Physics D: Applied Physics, 44, 405401 (2011)

6. Yifei Mo, Izabela Szlufarska, “Roughness picture of friction in dry nanoscale contacts”, Physical Review B, 81, 035405 (2010)

5. Yifei Mo, Martin H. Müser, Izabela Szlufarska, “Origin of the isotope effect on solid friction”, Physical Review B, 80, 155438 (2009)

4. Yifei Mo, Kevin T. Turner, Izabela Szlufarska, “Friction laws at the nanoscale”, Nature, 457, 1116-1119 (2009) (ESI Highly Cited Paper & ESI Hot Paper)

3. Yifei Mo, Izabela Szlufarska, “A molecular dynamics simulation of high strain-rate deformation in nanocrystalline silicon carbide”, edited by R. F. Cook et al., Materials Research Society Proceedings 1021E, Warrendale, PA, 1021-HH04-02 (2007)

2. M. Wojdyr, Y. Mo, E. Grzanka, S. Stelmakh, S. Gierlotka, Th. Proffen, TW. Zerda, B. Palosz, I. Szlufarska, “Transition of nc-SiC powder surface into grain boundaries during sintering by molecular dynamics simulation and neutron powder diffraction”, Zeitschrift fur Krystallographie, Suppl. 26, 255 (2007)

1. Yifei Mo, Izabela Szlufarska, “Simultaneous enhancement of toughness, ductility, and strength of nanocrystalline ceramics at high strain-rates”, Applied Physics Letters, 90, 181926 (2007)

Patents

  1. Y. Mo, Q. Bai, A. Epstein, C. Ling, Y. Zhang, “Lithium metal nitrides as lithium super-ionic conductors,” US Patent 12,278,332
  2. Y. Mo, Q. Bai, X. He, C. Ling, “Lithium phosphate derivative compounds as Li super-ionic conductor, solid electrolyte and coating layer for lithium metal battery and lithium-ion battery,” US Patent 12,206,069
  3. Y. Mo, Y. Liu, C. Ling, “LiZnCl4 derivatives in the group of Pmn21 as Li super-ionic conductor, solid electrolyte, and coating layer for Li metal battery and Li-ion battery,” US Patent 12,034,113
  4. C. Ling, Y. Zhang, Y. Mo, Q. Bai, “Fluoride compounds as lithium super-ionic conductors, solid electrolyte and coating layer for lithium metal battery and lithium ion battery,” US Patent 11,855,257
  5. Y. Mo, Q. Bai, X. He, C. Ling, “Lithium phosphate derivative compounds as Li super-ionic conductor, solid electrolyte and coating layer for lithium metal battery and lithium-ion battery,” US Patent 11,784,346
  6. Y. Mo, Q. Bai, X. He, C. Ling, “Lithium phosphate derivative compounds as Li super-ionic conductor, solid electrolyte and coating layer for lithium metal battery and lithium-ion battery,” US Patent 11,705,577
  7. C. Ling, Y. Zhang, Y. Mo, Q. Bai, “Fluoride compounds as lithium super-ionic conductors, solid electrolyte and coating layer for lithium metal battery and lithium ion battery,” US Patent 11,670,799
  8. Y. Mo, Y. Liu, C. Ling, “Metal lithium chloride derivatives in the space group of P21/c as Li super-ionic conductor, solid electrolyte, and coating layer for Li metal battery and Li-ion battery,” US Patent 11,641,029
  9. Y. Mo, X. He, C. Ling, Y. Zhang, “Silicate compounds as solid Li-ion conductors,” US Patent 11,581,573
  10. Y. Mo, Q. Bai, A. Epstein, C. Ling, Y. Zhang, “Lithium metal nitrides as lithium super-ionic conductors,” US Patent 11,581,572
  11. Y. Mo, Y. Liu, X. He, C. Ling, “LiAlCl4 derivatives in the space group of Pnma as Li super-ionic conductor, solid electrolyte, and coating layer for Li metal battery and Li-ion battery,” US Patent 11,462,766
  12. Y. Mo, X. He, Q. Bai, C. Ling, Y. Zhang, “Lithium bismuth oxide compounds as Li super-ionic conductor, solid electrolyte, and coating layer for Li metal battery and Li-ion battery,” US Patent 11,152,640
  13. Y. Mo, Q. Bai, X. He, C. Ling, “Lithium potassium tantalate compounds as Li super-ionic conductor, solid electrolyte and coating layer for lithium metal battery and lithium-ion battery,” US Patent 11,145,896
  14. Y. Mo, Q. Bai, X. He, C. Ling, “Lithium phosphate derivative compounds as Li super-ionic conductor, solid electrolyte and coating layer for lithium metal battery and lithium-ion battery,” US Patent 11,056,717
  15. Y. Mo, Q. Bai, X. He, C. Ling, “Lithium potassium element oxide compounds as Li super-ionic conductor, solid electrolyte and coating layer for lithium metal battery and lithium-ion battery,” US Patent 11,018,375
  16. L. Hu, X. Han, E. Wachsman, Y. Mo, “Interfacial layers for solid-state batteries and methods of making same,” US Patent 10,971,761
  17. Y. Mo, Q. Bai, X. He, C. Ling, “Lithium silicate compounds as Li super-ionic conductor, solid electrolyte and coating layer for lithium metal battery and lithium-ion battery,” US Patent 10,938,063
  18. Y. Mo, Q. Bai, X. He, C. Ling, “Lithium metal sulfides as lithium super ionic conductors, solid electrolyte and coating layer for lithium metal battery and lithium-ion battery,” US Patent 10,923,763
  19. Y. Mo, X. He, C. Ling, Y. Zhang, “Lithium metal sulfides as lithium super-ionic conductors,” US Patent 10,854,916
  20. C. Ling, Y. Zhang, Y. Mo, Q. Bai, “Fluoride compounds as lithium super-ionic conductors, solid electrolyte and coating layer for lithium metal battery and lithium ion battery,” US Patent 10,854,915
  21. Y. Mo, X. He, C. Ling, Y. Zhang, “Borate compounds as Li super-ionic conductor, solid electrolyte, and coating layer for Li metal battery and Li-ion battery,” US Patent 10,818,969
  22. Y. Mo, X. He, C. Ling, Y. Zhang, “Silicate compounds as solid Li-ion conductors,” US Patent 10,714,788
  23. W. Richards, S. Ong, Y. Mo, G. Ceder, L. Miara, T. Tsujimura, Y. Wang, Y. Ryu, N. Suzuki, I. Uechi, “Sodium-conducting solid electrolyte,” US Patent 9,966,629
  24. L. Miara, W. Richards, S. Ong, Y. Mo, G. Ceder, “Screening solid state ionic conductors for high ionic conductivity,” US Patent 9,904,772