My research focuses on the theoretical investigation of transition metal oxide surfaces in electrocatalysis through density functional theory (DFT), specifically real space DFT. The real space discretized basis facilitates flexible boundary conditions and straight forward 2D periodicity, which are both important factors in the simulation of surfaces. The goal is to provide insights into the catalysis, that may eventually empower other scientists to reason about catalyst structures and guide synthesis. Rational design may prove to be the key to a sustainable future.
My field of work consists of quantum chemical method development and simulating catalyst surfaces. Most of my time is spent wrenching on code. For my simulations I employ the ASE framework and the GPAW quantum chemistry code.