Dr. Mo’s publication record on [Google Scholar], [Publon], [ORCID], [ResearchGate]

Publication List  
*  corresponding author; ^# group members in multiple-group collaboration

1. Yunsheng Liu, Shuo Wang, Adelaide M. Nolan, Chen Ling, and Yifei Mo*, “Tailoring the Cation Lattice for Chloride Lithium-Ion Conductors“, Advanced Energy Materials 10, 2002356 (2020)
2. Yizhou Zhu*, Yifei Mo*, “Materials Design Principles for Air-Stable Lithium/Sodium Solid Electrolytes”, Angewandte Chemie Ed. 59, 17472 (2020)
3. 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, 2005059 (2020)
4. Chengwei Wang¹, Weiwei Ping¹, Qiang Bai^1#, 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)
5. 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)
6. Yirong Gao¹, Adelaide M. Nolan^1#, 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)
7. 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) [中1, 2]
8. Feng Zhu¹, Md Shafiqul Islam^1#, Lin Zhou¹, Zhenqi Gu,Ting Liu, Xinchao Wang, Jun Luo, Ce-Wen Nan, Yifei Mo* and Cheng Ma*, “Single-atom-layer traps in a solid electrolyte for lithium batteries”, Nature Communications 11, 1828 (2020) (Editors’ highlight in Energy Materials) 
9. Jianwen Liang¹, Xiaona Li¹, Shuo Wang^1#, 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 Li_xScCl_3+x Halide Solid Electrolytes for All-Solid-State Batteries”, Journal of the American Chemical Society 142(15) 7012-7022 (2020)
10. 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)
11. Zhantao Liu, Tatiana Zinkevich, Sylvio Indris, Xingfeng He^#, Jue Liu, Wenqian Xu, Jianming Bai, Shan Xiong, Yifei Mo, and Hailong Chen*, “Li₁₅P₄S₁₆Cl₃, a Lithium Chlorothiophosphate as a Solid-State Ionic Conductor”, Inorganic Chemistry, 59, 226-234 (2020)
12. 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)
13. 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)
14. 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)
15. 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) (Inside Front Cover) 
16. 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) 
17. Adelaide M. Nolan, Yifei Mo*, “A Solid with Liquid-like Diffusion: A Unique Superionic Conductor”, Chem 5 (9), 2289-2290 (2019) Preview
18. Shuo Wang, Qiang Bai, Adelaide M. Nolan, Yunsheng Liu, Sheng Gong, Qiang Sun*, and 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)
19. Shan Xiong¹, Xingfeng He^1#, 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, 1803821 (2019) (¹ co first-authors)
20. 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)
21. 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, and Ji-Cheng Zhao, “New Frontiers for the Materials Genome Initiative”, npj Computational Materials 5, 41 (2019)
22. 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, 1807243 (2019) (Featured front cover)
23. 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) [中]
24. 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)
25. Kern Ho Park^§, Qiang Bai^#§, 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) (^§ co first-authors)
26. Qiang Bai, Lufeng Yang, Hailong Chen*, Yifei Mo*, “Computational Studies of Electrode Materials in Sodium-Ion Batteries”, Advanced Energy Materials, 1702998 (2018) (Invited Review)
27. 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)
28. 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*, and Chunsheng Wang*, “High Energy-Density and Reversibility of Iron Fluoride Cathode Enabled Via an Intercalation-Extrusion Reaction”, Nature Communications, 2324 (2018)
29. 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)
30. 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)
31. Xingfeng He, Yizhou Zhu, Yifei Mo*, “Origin of Fast Ion Diffusion in Super-Ionic Conductors” Nature communications, 8, 15893 (2017)
32. Yizhou Zhu, Xingfeng He, Yifei Mo*, “Strategies Based on Nitride Materials Chemistry to Stabilize Li Metal Anode”, Advanced Science, 1600517 (2017)
33. 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)
34. 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)
35. 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, 169, 1606042 (2017)
36. 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)
37. 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 (37), 12258–12262 (2016)
38. 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)
39. 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)
40. 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
41. Fudong Han^§, Yizhou Zhu^#§, Xingfeng He^#, Yifei Mo*, Chunsheng Wang*, “Electrochemical Stability of Li₁₀GeP₂S₁₂ and Li₇La₃Zr₂O₁₂ Solid Electrolytes”, Advanced Energy Materials, 6, 1501590 (2016) (^§ co first-authors)
42. 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)
43. 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)
44. 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*, and Dong Su*, “Sodiation Kinetics of Metal Oxide Conversion Electrodes: a Comparative Study with Lithiation”, Nano Letters, 15, 5755–5763 (2015)
45. Xingfeng He, Yifei Mo*, “Accelerated Materials Design of Na_0.5Bi_0.5TiO₃ Oxygen Ionic Conductors Based on First Principles Calculations”, Physical Chemistry Chemical Physics, 17, 18035-18044 (2015)
46. Yan E. Wang, William D. Richards, Shyue Ping Ong, Lincoln J. Miara, Jae Chul Kim, Yifei Mo and Gerbrand Ceder, “Design Principles for Solid-state Lithium Superionic Conductors”, Nature Materials, 14,1026–1031(2015)
47. 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)
48. 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)
49. 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)
50. Yifei Mo, Izabela Szlufarska, “Nanoscale heat transfer: Single hot contacts”, Nature Materials, 12, 9-11 (2013) News & Views
51. 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 Li_7+2x-y(La_3-xRb_x)(Zr_2-yTa_y)O₁₂ (0≤x≤0.375, 0≤y≤1) superionic conductor – a first principles investigation”, Chemistry of Materials, 25, 3048-3055 (2013)
52. Shyue Ping Ong, Yifei Mo, William Davidson Richards, Lincoln Miara, Hyo Sug Lee, Gerbrand Ceder, “Phase stability, electrochemical stability and ionic conductivity in the Li_10±1MP₂X₁₂ family of superionic conductors”, Energy and Environmental Science, 6, 148-156 (2013)
53. 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)
54. Shyue Ping Ong, Yifei Mo, Gerbrand Ceder, “Low hole polaron migration barrier in lithium peroxide”, Physical Review B, 85, 081105 (2012)
55. 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)
56. 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)
57. Yifei Mo, Izabela Szlufarska, “Roughness picture of friction in dry nanoscale contacts”, Physical Review B, 81, 035405 (2010)
58. Yifei Mo, Martin H. Müser, Izabela Szlufarska, “Origin of the isotope effect on solid friction”, Physical Review B, 80, 155438 (2009)
59. Yifei Mo, Kevin T. Turner, Izabela Szlufarska, “Friction laws at the nanoscale”, Nature, 457, 1116-1119 (2009)
60. 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)
61. 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)
62. Yifei Mo, Izabela Szlufarska, “Simultaneous enhancement of toughness, ductility, and strength of nanocrystalline ceramics at high strain-rates”, Applied Physics Letters, 90, 181926 (2007)