Research

Summary

The electrochemical interface is a critical zone that enables chemical transformations and is arguably the most vital—yet least understood part of an electrochemical system. Our understanding of electrochemical interfaces remains in its infancy due to their inherent complexity and the limited experimental and computational tools currently available to investigate them. For computational tools to function as accurate microscopes of the electrified interface, it is essential to develop realistic models that can capture the diverse physicochemical phenomena occurring across a wide range of length and time scales. The DELI Lab aims to leverage atomistic simulations (such as DFT, molecular dynamics, and enhanced sampling), accelerated by machine learning-based approaches, alongside microkinetic simulations and mass transport modeling, to advance our understanding of electrochemical interfaces. This insight will then be used to manipulate (electro)chemical reactivity for applications in energy storage and conversion.

Key research questions

Research Directions

Electrocatalysis in non-aqueous solvents

We are interested in developing design principles to utilize non-aqueous electrolytes in a variety of electrochemical transformations. This is of interest given the vast design space - both in terms of the solvent and the proton donor compared to aqueous electrolytes. We are currently working on understanding the molecular interactions that govern water activity in non-aqueous electrolytes and the impact of varying water activity on proton-coupled electron transfer kinetics at electrified interfaces.

Electrode dissolution and restructuring under operando conditions

Electrocatalysts are highly dynamic under operando conditions and often undergo significant restructuring that impacts stability and reactivity. Dissolution based pathways are a major contributor in this regard, and can be influenced by a number of factors including surface coordination, adsorbate, electrolyte identity, pH, applied potential etc. We are interested in understanding the mechanisms that drive dissolution and the associated restructuring of electrocatalysts under reaction conditions.