Faculty Directory

Mo, Yifei

Mo, Yifei

Assistant Professor
Materials Science and Engineering
Maryland Energy Innovation Institute
1137 Engineering Laboratory Building


Postdoctoral Research Associate, Massachusetts Institute of Technology, 2010-2013

Ph.D., University of Wisconsin-Madison, 2010

B.S., Peking University, 2005



  • Computational materials science
  • Computational materials design and materials discovery
  • Molecular dynamics simulations
  • Large-scale atomistic modeling
  • Materials for energy storage and conversion

My research aims to advance the understanding, design, and discovery of engineering materials through cutting-edge computational techniques. We target critical materials problems that impede high-impact technologies, such as energy storage, conversion, and efficiency. In our research, the computational modeling provides enhanced fundamental scientific insights, and enables the ability to rationally design new materials.

Accelerated design and discovery of novel materials through computation. Computational techniques based on first principles are capable of predicting materials properties with little or no experimental input. In our research, we leverage an array of computational techniques to design new materials with enhancement in multiple properties. With the aid of supercomputers, computational methods can significantly speed up the innovation and development of new materials. Our current efforts focus on solid-state batteries, solid oxide fuel cell, and various membrane materials.
Selected publications: Joule, 2, 2016-2046 (2018)Nature communications, 8, 15893 (2017)Advanced Energy Materials, 1702998 (2018)Advanced Science, 1600517 (2017)Physical Chemistry Chemical Physics, 17, 18035-18044 (2015)Nature Materials, 14,1026–1031(2015)Energy and Environmental Science, 6, 148-156 (2013)Chemistry of Materials, 24, 15-17 (2012)

Understanding materials and interfaces in beyond Li-ion energy storage systems. The next-generation energy storage systems may be based on novel chemistries, such as all-solid-state, Li metal, Li-sulfur, and metal-oxygen, to achieve significantly higher energy density. Materials and their interfaces in these batteries are often the key limiting factors and origins of failures. For example, the degradation at the electrolyte-electrode interfaces causes poor cyclability, low coulombic efficiency, and premature failure in these new battery systems. We use state-of-the-art computation techniques to understand the limiting factors and failure mechanisms at the interfaces, and to computationally design solutions (such as novel coating materials) for these new energy technologies.
Selected publications: Joule, 2, 2016-2046 (2018)Journal of Materials Chemistry A, 4, 3253-3266 (2016) (Front cover); Advanced Science, 1600517 (2017)ACS Applied Materials & Interfaces, 7, 23685-23693 (2015)
Experimental collaborations: Nature Materials 16, 572-579 (2017)Advanced Energy Materials, 6, 1501590 (2016)Science Advances, 3, e1601659 (2017);Journal of the American Chemical Society, 138 (37), 12258–12262 (2016)Advanced Materials (2017); Nature Communications, 7, 11441 (2016)ACS Nano, 10, 9577–9585, (2016)Nano Letter, 15, 5755–5763 (2015)

Large-scale atomistic modeling and molecular dynamics. Large-scale atomistic modeling has the unique capability to capture complex materials phenomena, ranging from interfaces, nanostructures, to non-equilibrium dynamics. However, current large-scale modeling methods based on classical force fields have limited accuracy, transferability, and predictivity, while higher level ab initio methods are often limited in system size (hundreds of atoms) and time-scale (tens of ps). We aim to bridge the gap between ab initio methods and large-scale atomistic modeling. Integrating these techniques across different length scales enable us the unique capability to study complex processes with full atomistic details.
Selected publications: Nature, 457, 1116-1119 (2009)Nature Materials, 12, 9-11 (2013)Journal of Physics D: Applied Physics, 44, 405401 (2011)Applied Physics Letters, 90, 181926 (2007)



  • ENMA 461: Thermodynamics of Materials
  • ENMA 400 / ENMA 600: Introduction to Computational Materials Science (Formerly as ENMA 489A/ENMA 698A)
  • ENMA 300 / ENME 382: Introduction to Materials and Their Applications

Dr. Mo’s publication record on [Google Scholar][Research ID][ORCID][ResearchGate]

Selected Representative Work


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

  1. 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)
  2. 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)
  3. 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)
  4. Qiang Bai, Lufeng Yang, Hailong Chen*, Yifei Mo*, “Computational Studies of Electrode Materials in Sodium-Ion Batteries”, Advanced Energy Materials, 1702998 (2018)(Invited Review)
  5. 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)
  6. 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)
  7. 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)
  8. 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)
  9. Xingfeng He, Yizhou Zhu, Yifei Mo*, “Origin of Fast Ion Diffusion in Super-Ionic Conductors” Nature communications, 8, 15893 (2017)
  10. Yizhou Zhu, Xingfeng He, Yifei Mo*, “Strategies Based on Nitride Materials Chemistry to Stabilize Li Metal Anode”, Advanced Science, 1600517 (2017)
  11. 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)
  12. 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)
  13. 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)
  14. 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)
  15. 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)
  16. 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)
  17. 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)
  18. 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)   Featuredfront cover
  19. 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)
  20. 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)
  21. 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)
  22. 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)
  23. 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)
  24. 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)
  25. 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)
  26. 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)
  27. 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)
  28. Yifei Mo, Izabela Szlufarska, “Nanoscale heat transfer: Single hot contacts”, Nature Materials, 12, 9-11 (2013) News & Views
  29. 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)
  30. 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)
  31. Yifei Mo, Shyue Ping Ong, Gerbrand Ceder, “First principles study of the Li10GeP2S12lithium super ionic conductor material”, Chemistry of Materials, 24, 15-17 (2012)
  32. Shyue Ping Ong, Yifei Mo, Gerbrand Ceder, “Low hole polaron migration barrier in lithium peroxide”, Physical Review B, 85, 081105 (2012)
  33. 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)
  34. 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)
  35. Yifei Mo, Izabela Szlufarska, “Roughness picture of friction in dry nanoscale contacts”, Physical Review B, 81, 035405 (2010)
  36. Yifei Mo, Martin H. Müser, Izabela Szlufarska, “Origin of the isotope effect on solid friction”, Physical Review B, 80, 155438 (2009)
  37. Yifei Mo, Kevin T. Turner, Izabela Szlufarska, “Friction laws at the nanoscale”, Nature, 457, 1116-1119 (2009)
  38. 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)
  39. 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)
  40. Yifei Mo, Izabela Szlufarska, “Simultaneous enhancement of toughness, ductility, and strength of nanocrystalline ceramics at high strain-rates”, Applied Physics Letters, 90, 181926 (2007)



Powerful X-ray Beams Unlock Secrets of Nanoscale Crystal Formation

Study published in the Journal of the American Chemical Society.

Mo Research Group's Solid-State Battery Review Published in Joule

Review discusses the advantages of all-solid-state battery chemistry.

MSE Undergrad wins ARL Student Competition

Sarah Adams recognized for her nanotechnology research.

MSE Research Reveals Unique Ionic Diffusion Mechanism in Super-Ionic Conductors  

Mo, He and Zhu devise an ‘ion transport highway’ for solid-state batteries.

MSE Researchers Discover New Materials, New Research Direction for High-energy Li-metal Batteries

Yifei Mo and team push development of high-energy rechargeable lithium batteries.

MSE Researchers Publish Series Study on All-Solid-State Batteries

Yifei Mo and team seek to improve all-solid-state Li-ion batteries.

New Software Will Enhance Materials Science and Engineering’s Undergraduate Program

UMD wins one of six computational design toolkits from ASM International.

Students Use UMD Supercomputer to Design, Test Materials

New course in computational materials design bridges theory and practice.

Discover, Create, Deploy: Professors Contribute to Materials Genome Initiative

Maryland MSE professor, alumnus co-author white paper on enhancing “materials innovation infrastructure.”

Leite, Mo Join MSE Faculty

Professors specialize in physical and computational materials science for sustainable energy applications.