Dr. Zhenpeng Yao is an Associate Professor in the Center of Hydrogen Science, Innovation Center for Future Materials- Zhangjiang Institute for Advanced Study and School of Materials Science and Engineering at Shanghai Jiao Tong 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). Autonomous Laboratory, High-throughput Virtual Screening, Deep Learning Techniques are common tools used. Zhenpeng’s research interests focusing on automated materials discovery using deep generative models, atomistic simulation, and autonomous laboratory for applications as exemplified, yet not limited to:

Design high-energy-density cobalt-free batteries for the next-generation energy storage.
Develop high-efficiency, environment benign, and low-cost valuable metal mining (e.g., Li, Mg) techniques from ultra-low metal content sources (e.g., battery recycling waste, and brine waste).
Build nanoporous materials (MOFs, COFs) for carbon neutralization, air pollution reduction, and targeted drug delivery.
Design 2-dimensional materials for photoelectronics and phase change memories.
Design high-entropy materials for energy storage, light weight alloys.

News and Updates

April 15. 2024. Our recent work with Dr. Qidi Wang, Dr. Chenglong Zhao, Prof. Hong Li, Prof. Marnix Wagemaker on “Chemical short-range disorder in lithium oxide cathodes” is published in the recent issue of Nature.

Oct. 19, 2022. Our perspective with Alan Aspuru-Guzik, Ted Sargent, Zhi Wei Seh on “Machine learning for a sustainable energy future” is published in the recent issue of Nature Reviews Materials.

Oct. 12, 2022. Our perspective on “On scientific understanding with artificial intelligence” is published in the recent issue of Nature Reviews Physics.

May. 12, 2022. Our review on “Theory-guided experimental design in battery materials research” is published in the recent issue of Science Advances.

April. 27, 2022. Our work “Exploring the Origin of Anionic Redox Activity in Super Li-Rich Iron Oxide-Based High-Energy-Density Cathode Materials” is published as part of the Virtual Special Issue “John Goodenough at 100” in Chemistry of Materials.

Mar. 11, 2022. Our recent work on Na-ion batteries “Unblocking oxygen charge compensation for stabilized high-voltage structure in P2-type sodium-ion cathode” is published in the recent issue of Advanced Science.

Sep. 29, 2021. Our recent work on Zinc batteries “Stable Bismuth-Antimony Alloy Cathode with a Conversion-Dissolution/ Deposition Mechanism for High-Performance Zinc Batteries” is published in the recent issue of Materials Today with collaborators from the City University of Hong Kong.

Aug. 9, 2021. Our recent work collaborated with researchers at MIT, Harvard & Universiry of Toronto entitled “Frank-van der Merwe Growth in Bilayer Graphene” is published in the recent issue of Matter and chose as the editor’s featured article. Frank-van der Merwe growth mode of bilayer graphene was realized using combined chemical vapor deposition, first-principles simulation, and machine learning.

Mar. 26, 2021. Our paper “In Situ, Atomic-Resolution Observation of Lithiation and Sodiation of WS2 Nanoflakes: Implications for Lithium-Ion and Sodium-Ion Batteries” is published in the recent issue of Small.

Mar. 17, 2021. Our paper “Machine learning the quantum-chemical properties of metal-organic frameworks for accelerated materials discovery” is published in the recent issue of Matter, we report the Quantum MOF (QMOF) database for the accelerated discovery of MOFs with targeted quantum-chemical properties.

Jan. 11, 2021. In the recent issue of Nature Machine Intelligence, we report the Inverse design of nanoporous crystalline reticular materials with deep generative models.