580 California St., Suite 400
San Francisco, CA, 94104
Key research themes
1. How can computational models accurately represent electrode/electrolyte interfaces accounting for polarization and dynamic effects?
Modeling the electrochemical interface between electrodes and electrolytes requires capturing long-range electrostatics, ionic polarization, and constant potential conditions. This theme focuses on the development and implementation of advanced molecular dynamics methods that treat electrode atoms as polarizable Gaussian charges and electrolytes with induced dipoles, under 2D periodic boundary conditions. Accurate simulation of structure and dynamics at the interface is critical for understanding fundamental mechanisms in electrocatalysis, energy storage, and sensor applications.
Key finding: Implemented a molecular dynamics software (MetalWalls) that models metallic electrodes as Gaussian charges with fluctuating magnitudes to maintain constant potential, coupled with polarizable electrolytes including... Read more
Key finding: Demonstrated the use of neural network potentials (NNPs) trained on ab initio data to accurately and efficiently model electrolyte solutions, capturing complex short-range quantum mechanical interactions and long-range... Read more
Key finding: Reviewed challenges in quantum-chemical modeling of elementary electrocatalytic reactions at electrode/electrolyte interfaces, emphasizing the need for accurate descriptions of adsorption, solvation, and electrode potential.... Read more
2. What methodologies enable accurate prediction of electrochemical reaction kinetics and mechanisms from voltammetric data?
Understanding reaction kinetics and mechanisms from voltammetric experiments requires integrating theoretical, computational, and data-driven approaches. This theme encompasses analytical and numerical modeling of voltammetric signals, pulse techniques, and machine learning algorithms that analyze and classify electrochemical mechanisms automatically. These advancements facilitate the interpretation of complex voltammograms, the discrimination of mechanistic pathways including concerted vs. non-concerted electron transfer with adsorption, and assessment of kinetic parameters, which are essential for catalyst design and reaction optimization.
Key finding: Provided a comprehensive survey of developments in voltammetry theory and practice, including modeling of multi-step electrochemical processes, voltammetry in ionic liquids, and the integration of pulse techniques such as... Read more
Key finding: Developed a user-friendly computational tool based on MATHCAD for simulating square-wave voltammetry (SWV), facilitating mechanistic and kinetic analysis of electrochemical reactions. By accounting for charge transfer... Read more
Key finding: Introduced a deep learning algorithm employing residual neural networks to automatically analyze multiple cyclic voltammograms collected at varying scan rates, classifying the underlying electrochemical mechanism among five... Read more
Key finding: Designed a diffusion-reaction model incorporating both concerted and non-concerted adsorption-coupled electron transfer (ACET) mechanisms with consistent adsorption properties to predict characteristic cyclic voltammetric... Read more
3. How can standardized high-throughput experimental platforms and signal analysis methodologies accelerate electrochemistry research?
Scaling electrochemical synthesis, characterization, and mechanistic study requires standardized, flexible, and miniaturized platforms that enable parallelized exploration of reaction parameters. Additionally, advanced signal analysis tools are necessary to extract mechanistic insights from noisy or distorted electrochemical signals, especially in single-entity electrochemistry. This theme addresses innovations in high-throughput reactor design compatible with existing infrastructure, as well as simulation-based approaches to decode instrumental distortions in transient signals, collectively driving faster discovery and improved reproducibility.
Key finding: Developed the HTe-Chem, a microscale high-throughput electrochemical reactor compatible with 24/96-well plate formats, enabling rapid parallel screening of electrochemical parameters such as mode (constant current/voltage),... Read more
Key finding: Introduced a universal electrical equivalent circuit model using SPICE simulations to replicate and analyze distorted transient signals observed in single nanoparticle impact electrochemistry. By incorporating models of... Read more