Assoc. Prof. Dr. Hande Toffoli
Middle East Technical University
“Physicist Meets Chemistry: Understanding Reactions in Molten Alloys from First Principles”
Abstract
In a seminal work by Hohenberg and Kohn published in 1964 [1], a very simple yet elegant approach to the solution of the many-body Schrödinger equation proposed to shift the focus from the wave function to the electronic density. In the sixty years that followed, this approach, now known as the density functional theory (DFT), revolutionized theoretical chemistry and computational materials science. According to a Web of Science relevance search, more than 18000 DFT-related papers were published in 2023. Although DFT has definitely paved the way for a great deal of discovery in such fields as two-dimensional materials, defect physics and materials discovery, chemical reactions often prove very difficult to study within this method. In this talk, I will present results from our very recent study in collaboration with the METU Chemical Engineering department on BiNiX (X=Al, Cu) triple molten metal alloys as catalysts for hydrogen generation from methane. I will start by giving a brief overview of these reactors and place them in the hydrogen economy framework. I will then discuss some of the most relevant attributes of DFT and proceed to present our detailed ab initio molecular dynamics-based investigation on methane decomposition. This goal of this talk is to highlight the difficulties associated with determining reactivity from first principles as well as provide some possible solutions to this problem. I will conclude the talk with motivation for future work.
Hande Toffoli got her BSc in Physics at Middle East Technical University in 1999. She then moved to the US to obtain her PhD in Physics at Cornell with a focus on computational materials science in 2005. After a year-long postdoc at SISSA, Italy, she joined the Physics faculty at METU where she currently has a position as an associate professor. Dr Toffoli’s group works has several ongoing research lines including catalysis for hydrogen generation, photocatalysis, machine-learning-assisted prediction of molecular spectra and nanotribology.
Date : December 20, 2023 Wednesday
Time : 15:30
Place : SA-240
All interested are cordially invited.