An Atom's Eye View of Electrochemical Energy Transformations

TH Department Seminar
Date: May 25, 2023
Time: 02:00 PM (Local Time Germany)
Speaker: Prof. Andrew Peterson
School of Engineering, Brown University, RI, USA
Location: https://zoom.us/j/93127767770?pwd=MFlWSHVJdi9kUU1pYVF2RnE1ZDh2QT09
Room: Meeting ID: 931 2776 7770 | Passcode: 364804
Host: TH Department

The transition away from fossil fuels will provide the defining challenge for the next generation of chemists and engineers, and electrochemical technologies are crucial for this transformation. By providing a link between (renewable) electricity sources and chemicals, these technologies allow not only for storage and transportation of energy, but also provide routes to synthesize a wide range of chemicals and materials that today are integrally reliant upon fossil fuels.

In the first, brief, portion of the talk, I will focus on possible pathways to decarbonize the chemical and materials (or "heavy industry") sectors, focusing on the role of electrochemistry. The second part of the talk will focus on recent advances in the atomic-level description of electrochemical reactions, enabled by electronically grand-canonical electronic-structure calculations, that allow calculations to be run at constant, specified potentials. I will introduce the "solvated jellium method", developed by our group, and discuss consequences of operating in this ensemble. I will use these calculations to describe how reactions at electrified interfaces fundamentally differ from traditional surface reactions, and what trends and fundamental relationships exist. Time permitting, I will also introduce a recent means we introduced to accelerate such grand-canonical calculations with atomistic learning.