Home

Dynamic Imaging of Metastable Reaction Pathways in Lithiated Metal Oxide Electrodes

Nano Energy 44, 15-22 (2018).
Enabling the High Capacity of Lithium-rich Anti-fluorite Lithium Iron Oxide by Simultaneous Anionic and Cationic Redox

Nature Energy 2, 963–971 (2017).
A High-Performance Anode Material Based on FeMnO3/Graphene Composite

Journal of Alloys and Compounds 695, 1223-1230 (2017).
Kinetically-Driven Phase Transformation during Lithiation in Copper Sulfide Nanoflakes

Nano letters 17(9), 5726-5733 (2017).
Revealing the Conversion Mechanism of Transition Metal Oxide Electrodes during Lithiation from First Principles

Chemistry of Materials 29(21), 9011-9022 (2017).
HT-DFT for doping options

Z. Yao et al., Science Advances, 4, eaao6754 (2018).
Mn oxidation at octahedral vs. tetrahedral

Z. Yao et al., Science Advances, 4, eaao6754 (2018).
Li4(Mn,M)2O5 based anionic redox active cathode materials

Z. Yao et al., Science Advances, 4, eaao6754 (2018).

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.