PLENARY: COMPUTATION-DRIVEN CATALYST DISCOVERY Dion Vlachos
(presenter: Dionisios Vlachos)
Abstract: In this talk, the need for new materials will be discussed. Multiscale simulation will then briefly be introduced as an enabling technology to address diverse engineering topics. An impactful avenue of research is how one could use multiscale modeling in reverse engineering for predicting new materials for production of energy and chemicals and energy storage. We will demonstrate how descriptor-based modeling can enable such a search of novel materials with emergent behavior and assess this framework with experiments. An outstanding question is how reliable and robust are model predictions in comparing to data and our quest for searching new materials. We will demonstrate this methodology for the specific example of ammonia decomposition for hydrogen production for fuel cells using bimetallic core-shell nanocatalysts. Defect engineering to improve catalyst performance will be discussed for the ammonia and oxygen reduction reactions.