(2hc) DFT and Classical MD: A Computational Toolkit to Study Electrocatalysis and the Electrode-Electrolyte Interface

My research interests lie on the intersection of assisting the development of electrocatalytic technologies sourced from renewable energy resources and developing models that provides insight on electrocatalysis. The development of catalysts to facilitate these transformations are key to increase the feasibility of these technologies. Due to the large catalyst design space and complexities within the electrocatalytic interface, my long-term goal is to 1) develop computational chemistry tools to accelerate and promote the rational design of electrocatalysts while 2) assisting multi-disciplinary experimental teams in the development of renewable energy technologies for a sustainable infrastructure.

Ph.D. Dissertation: DFT and Classical MD: A computational tool kit to study electrocatalysis (Advised by Dr. Mike Janik at Penn State University Department of Chemical Engineering)

As a rising 5^th year Ph.D. student, I have utilized DFT and Classical MD methods to assist experimentalist in the following multi-disciplinary areas of electrocatalysis:

• Understanding the role of alkali metal cations and the facet dependence of Au during CO₂ electroreduction (Collaboration: Dr. Anne Co of Ohio State University)
• Determining design strategies for selective and stable catalysts for the electro-oxidative valorization of biomass (Collaboration: Dr. Adam Holewinski of the University of Colorado at Boulder)
• Deconvoluting charge-transfer, mass transfer, and ohmic resistance in phosphonic acid-sulfonic acid (Collaboration: Dr. Chris Arges of Penn State University)
• Investigating the electrocatalytic reduction mechanism of nitroaromatics (Collaboration: Dr. Lauren Greenlee of Penn State University, CatalyzeH₂O, and U.S Army)

I am also currently a Computational Chemistry and Materials Science Summer Intern at Lawrence Livermore National Laboratory from May 2023 under the mentorship of Dr. Sneha Akhade. I am currently utilizing DFT methods to better understand design principles of metal oxides as catalyst for the electro-oxidation of biomass-based alcohols and aldehydes with close collaboration with a multi-disciplinary team experimentalist team led by Dr. Chris Hahn.

I am also very interested in the development of multi-scale models and theoretical frameworks used to decompartmentalize the complexity of the electrode-electrolyte interface during electrocatalysis while being computationally efficient. At the Janik Lab, I have been privileged to lead the efforts of creating said models that are computationally efficient and can deconvolute the complexities during electrocatalysis. I have a strong fascination with how atomistic phenomena at the electrode-electrolyte interface impacts the activity, selectivity, and stability of different electrocatalytic technologies.

Current areas where I have contributed to the development of computational efficient models for electrocatalysis are the following:

• Incorporating electrode-electrolyte interfacial effects during specific alkali metal cation adsorption on late transition metal surfaces using DFT/Classical MD methods
• An efficient approach to compartmentalize double layer effects on kinetics of interfacial proton-electron transfer reactions

Goals I have in my search for a Post-Doctoral Position are to expand my “computational toolkit” outside of DFT and Classical MD and explore different aspects of electrocatalysis. I have a passion for understanding fundamental phenomena, such as solid-liquid phase interfaces, and gaining new skillsets to tackle different areas of electrochemistry with multi-disciplinary teams. I am also open to researching areas outside of electrochemistry and electrocatalysis.