Adam Arvidsson: From the Schrödinger equation to molecular reactions on surfaces

​I will talk about how we can describe reactions on surfaces using the reformulation of the Schrödinger equation called Density Functional Theory (DFT). I will try to show how you can determine energy barriers and transition states between two local minima using clever algorithms like the Nudged Elastic Band (NEB) method. I will illustrate how this can be used to understand catalysis and reactions on surfaces and how this can guide us in designing better and more efficient catalyst materials in the future.
Category Popular Science Presentation
Lecturer Adam Arvidsson
Start 10/18/2018 12:15:00 AM
End 10/18/2018 12:45:00 AM
Location Chalmers: PJ Lecture Hall, Origo, Physics Building