Speaker
Description
This talk will be divided in 2 parts covering different examples from computational and experimental heterogeneous catalysis. In the first part, I will share the insights we gained from a systematic Density Functional Theory (DFT) dataset recently published in NOMAD. Our study reveals a new 10 electron count rule that predicts relative adsorbate stability on a range of special alloy surfaces, so called single atom alloy surfaces (SAAs). Uncovering this rule provided us with unexpected fundamental understanding about the electronic structure of these metal surfaces and serves as a guide for future catalyst design.
In the second part of the talk I will introduce the heterogeneous catalysis app in NOMAD. This new tool provides researchers with an interface for exploring and searching experimental catalysis data entries in NOMAD or their own local NOMAD Oasis.