Dr. Zhenpeng Yao is a computational material scientist in the Department of Chemistry at Harvard University and the University of Toronto. 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 Organic Metal 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.
  • High-throughput DFT and machine learning screening for novel chemistries.