Design of Novel Sodium Superionic Conductors using Integrated High-throughput First Principles Calculations, Data Mining and Experiments

Project Personnel

Shyue Ping Ong

Principal Investigator

University of California, San Diego

Email

Natasha Balac

University of California, San Diego

Email

Shirley Meng

University of California, San Diego

Email

Jian Luo

University of California, San Diego

Email

Funding Divisions

Civil, Mechanical and Manufacturing Innovation (CMMI), Division of Materials Research (DMR), Office of Advanced Cyberinfrastructure (OAC)

The commercial viability of sodium-ion technology still hinges on the discovery of suitable electrolytes. Sodium-ion rechargeable batteries are a potentially cheaper and more abundant alternative to lithium-ion batteries. This award supports an integrated materials design effort aimed at finding suitable sodium-ion solid electrolytes that can enable a safer, cheaper energy storage alternative. This study is a multi-disciplinary effort combining quantum mechanics, software engineering, data mining, manufacturing, electrochemistry, and materials science. Novel sodium superionic conductors identified will be synthesized and characterized using electrochemical impedance spectroscopy, pair distribution function analysis and other methods. The research will also develop a high-throughput computational framework to automate first principles calculations of properties of interest, including Na+ conductivity and electrochemical stability, and a data management strategy to handle truly "big" materials data. The research will also create open scientific software to spur materials innovation, broaden participation of underrepresented groups in research and positively impact engineering education. 

Publications

New Insights into the Interphase between the Na Metal Anode and Sulfide Solid-State Electrolytes: A Joint Experimental and Computational Study
E. A. Wu, C. S. Kompella, Z. Zhu, J. Z. Lee, S. C. Lee, I. Chu, H. Nguyen, S. P. Ong, A. Banerjee, and Y. S. Meng
3/12/2018
Interfacial Stability of Li Metal–Solid Electrolyte Elucidated via in Situ Electron Microscopy
C. Ma, Y. Cheng, K. Yin, J. Luo, A. Sharafi, J. Sakamoto, J. Li, K. L. More, N. J. Dudney, and M. Chi
10/6/2016
Room-Temperature All-solid-state Rechargeable Sodium-ion Batteries with a Cl-doped Na3PS4 Superionic Conductor
I. Chu, C. S. Kompella, H. Nguyen, Z. Zhu, S. Hy, Z. Deng, Y. S. Meng, and S. P. Ong
9/20/2016
Experimental and Computational Evaluation of a Sodium-Rich Anti-Perovskite for Solid State Electrolytes
H. Nguyen, S. Hy, E. Wu, Z. Deng, M. Samiee, T. Yersak, J. Luo, S. P. Ong, and Y. S. Meng
1/1/2016
Synthesis of NiCo2S4-based nanostructured electrodes supported on nickel foams with superior electrochemical performance
T. Zhu, G. Zhang, T. Hu, Z. He, Y. Lu, G. Wang, H. Guo, J. Luo, C. Lin, and Y. Chen
10/19/2015
Suppressed phase transition and giant ionic conductivity in La2Mo2O9 nanowires
W. Liu, W. Pan, J. Luo, A. Godfrey, G. Ou, H. Wu, and W. Zhang
9/18/2015
Interfacial Engineering of Solid Electrolytes

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Designing Materials to Revolutionize and Engineer our Future (DMREF)