Research

The electrochemical interface is a critical zone that enables chemical transformations to occur and is arguably the most vital, yet least understood, part of the system. Our understanding of electrochemical interfaces is still in its infancy due to their inherent complexity and is hampered by a lack of experimental and computational tools currently available to investigate them. For computational tools to serve as accurate microscopes of the interface, it is essential to develop realistic models that can capture the various physicochemical phenomena occurring across a wide range of length and time scales during electrochemical processes. The group aims to utilize atomistic simulations (such as DFT, molecular dynamics, and enhanced sampling), accelerated by machine learning-based approaches, along with microkinetic and mass transport modeling, to significantly advance our understanding of electrochemical interfaces. This understanding will then be used to manipulate (electro)chemical reactivity for applications of interest.