My PhD project addresses the chlorine evolution (CER) and oxygen evolution reactions (OER) over MXenes, a class of two-dimensional metal carbides and nitrides. Applying density functional theory (DFT) calculations, I identify thermodynamically stable adsorbate configurations and analyze mechanistic pathways for the competing CER and OER through free-energy diagrams and descriptor-based analysis. This methodology contributes to unraveling the limiting factors of this selectivity problem on the atomic level.

My position is funded by the NRW Return Grant from the Federal State of North Rhine-Westphalia (NRW), which was awarded to Prof. Exner.