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HT-DFT for doping optionsZ. Yao et al., Science Advances, 4, eaao6754 (2018). -
Mn oxidation at octahedral vs. tetrahedralZ. Yao et al., Science Advances, 4, eaao6754 (2018). -
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Accelerated materials discoveryDescription
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
Nov. 1, 2018. Our recent work on the discovery of calcium-metal alloy anodes for reversible Ca-Ion batteries is featured on
ChemRxiv.
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.
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. 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.
AAAS: 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
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
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.
Epdtonthenet:
New lithium-rich battery could last much longer
Newenergyandfuel.com:
New Lithium Battery Chemistry Lasts Far 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".
