A computational workflow to discover novel liquid organic hydrogen carriers and their dehydrogenation routes
Kristin Paragian, Bowen Li, Morgan Massino, Srinivas Rangarajan
Abstract
A novel strategy to discover two-way liquid organic hydrogen carriers (LOHCs) – organic molecules that store hydrogen as reversible chemical bonds – and discern their dehydrogenation chemistry.
Topics & Concepts
DehydrogenationWorkflowHydrogenComputer scienceChemistryProcess engineeringOrganic chemistryEngineeringDatabaseCatalysisHybrid Renewable Energy SystemsHydrogen Storage and MaterialsAdvanced Battery Materials and Technologies