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Mingjie Liu

Research Associate | Theory and Computation


  • Density functional theory calculations
  • Computational catalysis
  • Low-dimensional materials
  • Materials for battery systems
  • Solid/liquid interface

CFN Research Activities

My research is focused on modeling materials with computational tools such as DFT-based simulations and molecular dynamics to understand their structure, property and application. I am interested in predicting and probing novel nano-materials in the applications of batteries and catalysts for energy conversion. I also study the interface of solid/liquid with their structures and dynamics.  My future interest is to develop facile methods in screening materials with specific properties which can help experimentalists in materials design and synthesis for certain applications.


  • B.S.: Nankai University
  • Major: Physics
  • PhD: Rice University
    • Materials Science and NanoEngineering
    • Dissertation Title: Computational study of carbon-based low-dimensional materials on structures, properties and applications

Selected Publications & Research Highlights

M. Liu, V. I. Artyukhov and B. I. Yakobson, Mechanochemistry of one-dimensional boron, structural and electronic transitions, J. Am. Chem. Soc.139 (5), 2111-2117 (2017)

•J. Wu*, M. Liu*, P. Sharma, R. Yadav, L. Ma, Y. Yang, X. Zou, X. Zhou, R. Vajtai, B. I. Yakobson, J. Lou and P. Ajayan, Incorporation of nitrogen defects for efficient reduction of CO2 via two-electron pathway on three dimensional graphene foam, Nano Lett. 16(1), 466-470 (2016)

•X. Zou, M. Liu, Z Shi, and B. I. Yakobson. Environment-controlled dislocation migration and superplasticity in monolayer MoS2, Nano Lett. 15(5), 3495-3500 (2015)

M. Liu, A. Kutana, Y. Liu, and B. I. Yakobson, First-Principles Studies of Li Nucleation on Graphene, J. Phys. Chem. Lett. 5, 1225-1229 (2014)

M. Liu, V. I. Artyukhov, H. Lee, F. Xu and B. I. Yakobson, Carbyne from First Principles: Chain of C atoms, a Nanorod or a Nanorope, ACS Nano 7, 10075-10082 (2013).