- Mar 16 2023
- 2:30 pm - 3:00 pm
Professor in Université du Québec à Trois-Rivières
Gabriel Antonius is a physicist specialized in numerical simulations of materials. He obtained his PhD in physics from Université de Montréal in 2015, then worked as a postdoctoral fellow at University of California Berkeley, and Lawrence-Berkeley National Laboratory. He is a professor at Université du Québec à Trois-Rivières since 2018.
Title of the talk:
First-principles exploration of materials for clean energy storage and production
Abstract: First-principles calculations provide the most precise description of materials at the atomic scale, and may be used to describe the performance of a compound for specific applications. In this talk, I will present different projects on the topics of materials for clean energy production and storage. First, I will present a study of ternary metal alloys that may be used for solid storage of hydrogen. We employ a combination of density functional theory (DFT) and classical molecular dynamics (MD) to simulate the absorption of hydrogen in these compounds. I will show how we can achieve a canonical sampling of atomic configurations by building on-the-fly interatomic potential using machine learning throughout the MD simulation. Secondly, I will present a study of electronic transport in two-dimensional MXenes materials, which can be used for energy storage and for hydrogen catalysis. We predict the phonon-limited electrical conductivity of these materials by solving the Boltzmann transport equation, and show how different surface termination of the MXenes alter the electronic structure and the scattering lifetimes of electrons. Finally, I will present a theoretical model for the phonon-induced scattering of optical excitations in two-dimensional materials used for light harvesting.