Dr. Zhenpeng Yao is a computational material scientist in the Department of Chemistry and Chemical Biology at Harvard University. Zhenpeng conducts research focusing on a variety of phenomena observed in electrochemistry and searching for materials generally used in, yet not limited to, Li-ion batteries, including materials for anodes, cathodes, solid electrolytes, as well as Metal-organic Frameworks (MOFs). First-principles Density Functional Theory (DFT) Calculations, Monte Carlo Simulations, Non-equilibrium Phase Search Method, Nudged Elastic Band theory, and High-throughput/Machine Learning techniques are common tools used.  

Zhenpeng's research interests:
  • Simultaneous anionic and cationic redox reactivity for high-energy-density electrodes.
  • Equilibrium/Non-equilibrium thermodynamics in the electrochemistry.
  • Li-ion kinetics and mass transport in lithium-ion battery and solid-state electrolyte.
  • Accelerated materials discovery using deep learning automated virtual screening.
News and Updates

Feb. 15, 2019. Our recent work on revealing the critical oxygen evolution and transport during a complete delithiation of the benchmark Li-rich system: Li2MnO3, is published in Nature Communications .

Jan. 1, 2019. Our recent work on the discovery of calcium-metal alloy anodes for reversible Ca-Ion batteries is published in Advanced Energy Materials.

May. 30, 2018. Office of Science homepage headline features our work as University Research " Northwestern Researchers Predict Materials to Stabilize Record-high capacity lithium-ion battery".

May. 29, 2018. Northwestern covers our discovery of Li4(Mn,M)2O5 batteries: " Northwestern researchers predict materials to stabilize record-high capacity lithium-ion battery".

May. 18, 2018. Our work on "Interplay of Cation and Anion Redox in Li4Mn2O5 Material and Prediction of Improved Li4(Mn,M)2O5 Cathodes for Li-ion Batteries" is published on ScienceAdvances .

Feb. 5, 2018. GREATEST honor to have the Anionic redox active material work featured on the main page of  Northwestern University .

Jan. 12, 2018. Recent social media coverage of the New Lithium-Rich Battery Could Last Much Longer:
Azom:  Long Lasting Battery Uses Both Oxygen and Iron to Drive More Lithium Ions

Jan. 5, 2018. "New Lithium-Rich Battery Could Last Much Longer" has been posted as a University Research highlight on the Office of Science homepage of the Department of Energy.

Jan. 3, 2018. Northwestern University News coverage on the  New Lithium-Rich Battery Could Last Much Longer.

Dec. 15, 2017. Nature Energy created a hero image for the super lithium iron oxide-based simultaneous anionic and cationic redox electrode materials.

Dec. 11, 2017. Nature Energy twittered about simultaneous anionic and cationic redox enabled in anti-fluorite lithium iron oxides.

Dec. 8, 2017. Nature published a “News and Views” on the paper by C. Zhan and Z. Yao, et al. "Enabling the high capacity of lithium-rich anti-fluorite lithium iron oxide by simultaneous anionic and cationic redox".

Nov. 20, 2017. Zhenpeng is awarded "Best Presentation Award" with a travel grant by the Center for Electrochemical Energy Storage (CEES).