Tod Pascal
University of California-San Diego, CA·Chemistry·Early-career
What happens in the thin layer where a battery's electrode meets its liquid electrolyte largely decides how fast a battery charges and how long it lasts. This nanoscale boundary is hard to study.
- Fields
Chemistry
Materials Science
Engineering
- Topics
electrochemistry
lithium batteries
electrode-electrolyte interface
- Grants
- 1 known grant, through Mar 2027
What they work on
- Develop an interface-sensitive fluctuating charge model, in which atomic charges adjust to their surroundings, so that lithium in metallic, semi-metallic and ionic states can be simulated together in one simulation cell.
- Create a method to simulate an applied voltage by self-consistently adjusting the electrochemical potential of moving electrode atoms, enabling simulations of charge and discharge in a full battery cell.
- Relate atomic structure at the electrode–electrolyte interface to its quantum mechanical electronic structure by simulating X-ray spectra that can be compared with interface-sensitive X-ray measurements.
- Determine how changes in electrode electron density alter solvation dynamics, meaning how solvent molecules rearrange around ions, and charge fluctuations of ions in the electric double layer next to realistic, non-uniform electrodes.
More about the research
The materials are complex, real electrode surfaces are rough and uneven, and several electrical and chemical processes happen at once. Being able to predict this interface from basic physics could guide the design of better batteries for electric vehicles and for storing energy on the power grid.
Why it matters
Better models of the electrode–electrolyte interface could guide the design of fast-charging, durable, high energy density batteries for electric vehicles and grid-scale energy storage. The same understanding could also help optimize fuel cells and other electrochemical devices, by showing how charge transfer at electrodes shapes device performance.
Known grants
From NIH and NSF research grants. Labs often have other funding we can't see.
Closest labs
Feifei Shi
Pennsylvania State University, PA·Chemistry·Early-career
Characterize electrical double layer properties in lithium-ion battery electrolytes by electrocapillarity on a static mercury electrode, measuring interfacial free energy, ion surface excess and potential of zero charge.
Scott Milner
Pennsylvania State University, PA·Engineering
Develop an integrated method combining constant-potential density functional theory (DFT) and classical molecular dynamics with a full electrochemical double layer to predict activation barriers of proton-electron transfer steps at electrodes.
Md Mahbubul Islam
Wayne State University, MI·Materials Science·Early-career
Predict how structure relates to catalytic activity for single-atom catalysts on nitride MXenes and transition metal oxides in Mg-CO2 batteries, using density functional theory combined with machine learning.
The school
University of California-San Diego: 84 labs on PI Pages, $1.9B a year on research, 637 research doctorates a year.
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