(363a) Advancing CO2 Reduction Modeling: A Comprehensive Tool for Electrolyte Effect Integration

Research Interests
My research interests are centered on advancing the field of computational catalysis, particularly in electrochemical systems, with a focus on three main areas:

Fundamental Understanding of Electrochemical Processes: At SUNCAT, I have employed ab-initio molecular dynamics simulations and state-of-the-art analytical models to calculate electrochemical barriers. This work has significantly enhanced our atomic-level understanding of charge transfer processes, providing crucial insights into the mechanisms of electrochemical reactions. I am particularly interested in continuing to develop and apply advanced computational methods to unravel the complexities of electrochemical interfaces and reactions.

Enhanced Microkinetic Modeling for CO2 Reduction: My current focus is on improving the accuracy of microkinetic models for CO2 reduction reactions (CO2RR). By incorporating critical factors such as electrolyte effects, I aim to create more realistic and predictive models. This work bridges the gap between theoretical predictions and experimental observations, enabling more effective catalyst design and optimization of reaction conditions. I am committed to advancing our ability to model complex electrochemical systems, particularly those relevant to sustainable energy technologies.

Democratizing Advanced Catalysis Analysis: I am passionate about increasing the accessibility of advanced catalysis analysis tools. My goal is to develop user-friendly computational tools that leverage open-source data, such as Catalysis-hub, to generate and analyze datasets for kinetic studies. This initiative aims to create resources that are valuable not only for academic researchers but also for industry professionals. By simplifying the process of performing sophisticated catalysis analyses, I hope to accelerate innovation in both academic and industrial settings, fostering broader participation in catalysis research and development.