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Xuelong Wang

Research Associate

Chemistry Division
Building 555
Brookhaven National Laboratory
P.O. Box 5000
Upton, NY 11973-5000

Phone: (631) 344-4317
Fax: (631) 344-5815

Catalysis: Reactivity and Structure (CRS) Group

Research Interests

  • First principle DFT calculation for Li-ion battery materials and heterogeneous catalysts; Multi-scale simulation and characterization of Li-ion battery and heterogeneous catalyst systems.


  • Postdoctoral research associate, Chemistry Division, Brookhaven National Laboratory, Upton, New York, USA, 07/ 2019-present
  • Ph.D. in Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, China, 9/2013-6/2019
  • B.S. in Physics, Department of Physics, College of Science, Renmin University of China, China, 9/2009-6/2013

Selected Publications

  1. Y. Mao, X. Wang, S. Xia, K. Zhang, C. Wei, S. Bak, Z. Shadike, X. Liu, Y. Yang, R. Xu, P. Pianetta, S. Ermon, E. Stavitski, K. Zhao, Z. Xu, F. Lin, X.Q. Yang, E. Hu, Y. Liu, High-Voltage Charging-Induced Strain, Heterogeneity, and Micro-Cracks in Secondary Particles of a Nickel-Rich Layered Cathode Material, Advanced Functional Materials, 29 (2019).
  2. J.-Y. Piao, Y.-G. Sun, S.-Y. Duan, A.-M. Cao, X.-L. Wang, R.-J. Xiao, X.-Q. Yu, Y. Gong, L. Gu, Y. Li, Z.-J. Liu, Z.-Q. Peng, R.-M. Qiao, W.-L. Yang, X.-Q. Yang, J.B. Goodenough, L.-J. Wan, Stabilizing Cathode Materials of Lithium-Ion Batteries by Controlling Interstitial Sites on the Surface, Chem, 4 (2018) 1685-1695.
  3. S. Liu, X. Feng, X. Wang, X. Shen, E. Hu, R. Xiao, R. Yu, H. Yang, N. Song, Z. Wang, X. Yang, L. Chen, Another Strategy, Detouring Potential Decay by Fast Completion of Cation Mixing, Advanced Energy Materials, 8 (2018) 1703092.
  4. G. Liu, D. Xie, X. Wang, X. Yao, S. Chen, R. Xiao, H. Li, X. Xu, High air-stability and superior lithium ion conduction of Li 3+3x P 1-x Zn x S 4-x O x by aliovalent substitution of ZnO for all-solid-state lithium batteries, Energy Storage Materials, DOI 10.1016/j.ensm.2018.07.008(2018).
  5. E. Hu, X. Wang, X. Yu, X.Q. Yang, Probing the Complexities of Structural Changes in Layered Oxide Cathode Materials for Li-Ion Batteries during Fast Charge-Discharge Cycling and Heating, Accounts of chemical research, 51 (2018) 290-298.
  6. K. Zhang, F. Ren, X. Wang, E. Hu, Y. Xu, X.Q. Yang, H. Li, L. Chen, P. Pianetta, A. Mehta, X. Yu, Y. Liu, Finding a Needle in the Haystack: Identification of Functionally Important Minority Phases in an Operating Battery, Nano letters, 17 (2017) 7782-7788.
  7. Y. Xu, E. Hu, K. Zhang, X. Wang, V. Borzenets, Z. Sun, P. Pianetta, X. Yu, Y. Liu, X.-Q. Yang, H. Li, In situ Visualization of State-of-Charge Heterogeneity within a LiCoO2 Particle that Evolves upon Cycling at Different Rates, ACS Energy Letters, 2 (2017) 1240-1245.
  8. X. Wang, R. Xiao, H. Li, L. Chen, Oxysulfide LiAlSO: A Lithium Superionic Conductor from First Principles, Physical review letters, 118 (2017) 195901.
  9. X. Wang, R. Xiao, H. Li, L. Chen, Quantitative structure-property relationship study of cathode volume changes in lithium ion batteries using ab-initio and partial least squares analysis, Journal of Materiomics, 3 (2017) 178-183.
  10. X. Wang, R. Xiao, H. Li, L. Chen, Oxygen-driven transition from two-dimensional to three-dimensional transport behaviour in beta-Li3PS4 electrolyte, Physical chemistry chemical physics : PCCP, 18 (2016) 21269-21277.

Seong Min Bak