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. 27, 2019. Our paper "Dynamic imaging of crystalline defects in lithium-manganese oxide electrodes during electrochemical activation to high voltage", is chosen to be the feature article on Editors’ Highlights webpage.

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).