Catlas: an automated framework for catalyst discovery demonstrated for direct syngas conversion
Brook Wander, Kirby Broderick, Zachary W. Ulissi
Abstract
Catlas may be used with off-the-shelf pretrained models to explore large design spaces for catalyst discovery and has been used here to identify promising materials for the direct conversion of syngas to multi-carbon oxygenates.
Topics & Concepts
SyngasOxygenateCatalysisProcess engineeringChemistryOrganic chemistryEngineeringMachine Learning in Materials ScienceCO2 Reduction Techniques and CatalystsCatalytic Processes in Materials Science