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Updated: May 30, 2025

Hydrogen Production and Utilization in a Membrane Reactor
Published on: March 10, 2023
Accurate Dehydrogenation Enthalpies Dataset for Liquid Organic Hydrogen Carriers
Hassan Harb1, Sarah N Elliott2, Logan Ward3
1Materials Science Division, Argonne National Laboratory, Lemont, IL, 60439, USA.
Abstract:
This contribution presents a comprehensive extension of the QM9 dataset (originally at 133 K molecules) with the calculation of G4MP2 enthalpies for 9,841 molecules, featuring up to nine heavy atoms. We present QM9-LOHC, a (de)hydrogenation dataset of 10,373 reactions, including a minimum of 5.5% weight hydrogen storage capacity in line with the Department of Energy standards for Liquid Organic Hydrogen Carriers (LOHC). By utilizing the accurate quantum chemical method G4MP2 we expand the QM9 database and explore new avenues for the exploration of hydrogen storage technologies (electrochemical LOHCs, alkali metal-LOHCs, and mixtures of LOHCs). The QM9-LOHC dataset, with its focus on reactions that vary only by hydrogen saturation levels, provides a needed data resource for advancing the design and optimization of both conventional and innovative LOHC systems, and high-fidelity data for molecular discovery.
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