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).
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).
Accelerated materials discovery

Description
Oxygen transport during a complete delithiation of Li2MnO3

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.

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

Oct. 25, 2018. Accurate transient phase identification achieved during the complex multi-step electrochemical reaction via DFT based (non)equilibrium phase prediction (NEPS) and in-situ TEM observation. Advanced Materials: published our case study on SnSe² lithiation.

May. 31, 2018. News coverages from Social Media on our Li⁴(Mn,M)²O⁵ based high-energy-density battery:
AAAS: Researchers predict materials to stabilize record-high capacity lithium-ion battery.

ScienceDaily: Researchers predict materials to stabilize record-high capacity lithium-ion battery

Phys.Org: Researchers predict materials to stabilize record-high capacity lithium-ion battery

Azom: Potential Materials to Stabilize Lithium-Ion Battery with Record-High Capacity
GreenCarCongress: Northwestern team develops way to stabilize high capacity Li₄Mn₂O₅ cathode; doping with vanadium or chromium
NewElectronics: Researchers predict materials to stabilise record-high capacity lithium-ion battery
V3: Breakthrough in battery research could double smartphones battery capacity

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:

ScienceDaily: New lithium-rich battery could last much longer

CleanTechnica: Why Government-Sponsored Research Is Vitally Important: The 1st Battery Breakthrough Story Of 2018

Futurism: This Inexpensive Battery Could Revolutionize the Clean Energy Industry

BusinessInsider: New rechargeable batteries that use iron instead of cobalt could be a game changer for electric cars

Society of Tribologists and Lubrication Engineers: Use of a lithium-rich cation oxide as a cathodic material may significantly increase the battery's energy density.

Globalspec: New Battery has 4 Lithium Ions, 3 Times the Number of Today’s Batteries

Epdtonthenet: New lithium-rich battery could last much longer

Mwee.com: A lithium-rich smartphone battery that could last 8x longer

Newenergyandfuel.com: New Lithium Battery Chemistry Lasts Far Longer

Techxplore: Battery leverages both iron and oxygen to drive more lithium ions

Theregister: lithium-iron-oxide battery 'octuples' capacity on the cheap

Azom: Long Lasting Battery Uses Both Oxygen and Iron to Drive More Lithium Ions

Worldindustrialreporter: New Lithium-Iron-Oxide Battery Offers More Power and Economy

Todaytechnologee: This Cheap Battery Might Revolutionize the Clear Vitality Business

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).

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.