Accurate Dehydrogenation Enthalpies Dataset for Liquid Organic Hydrogen Carriers
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 o...
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| Format: | Article |
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Nature Portfolio
2025-01-01
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| Series: | Scientific Data |
| Online Access: | https://doi.org/10.1038/s41597-025-04468-0 |
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| author | Hassan Harb Sarah N. Elliott Logan Ward Ian T. Foster Stephen J. Klippenstein Larry A. Curtiss Rajeev Surendran Assary |
| author_facet | Hassan Harb Sarah N. Elliott Logan Ward Ian T. Foster Stephen J. Klippenstein Larry A. Curtiss Rajeev Surendran Assary |
| author_sort | Hassan Harb |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-d367a4e5301542108238c78f06184aa3 |
| institution | Kabale University |
| issn | 2052-4463 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Data |
| spelling | doaj-art-d367a4e5301542108238c78f06184aa32025-02-02T12:08:23ZengNature PortfolioScientific Data2052-44632025-01-0112111010.1038/s41597-025-04468-0Accurate Dehydrogenation Enthalpies Dataset for Liquid Organic Hydrogen CarriersHassan Harb0Sarah N. Elliott1Logan Ward2Ian T. Foster3Stephen J. Klippenstein4Larry A. Curtiss5Rajeev Surendran Assary6Materials Science Division, Argonne National LaboratoryChemical Sciences and Engineering Division, Argonne National LaboratoryData Sciences and Learning Division, Argonne National LaboratoryData Sciences and Learning Division, Argonne National LaboratoryChemical Sciences and Engineering Division, Argonne National LaboratoryMaterials Science Division, Argonne National LaboratoryMaterials Science Division, Argonne National LaboratoryAbstract 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.https://doi.org/10.1038/s41597-025-04468-0 |
| spellingShingle | Hassan Harb Sarah N. Elliott Logan Ward Ian T. Foster Stephen J. Klippenstein Larry A. Curtiss Rajeev Surendran Assary Accurate Dehydrogenation Enthalpies Dataset for Liquid Organic Hydrogen Carriers Scientific Data |
| title | Accurate Dehydrogenation Enthalpies Dataset for Liquid Organic Hydrogen Carriers |
| title_full | Accurate Dehydrogenation Enthalpies Dataset for Liquid Organic Hydrogen Carriers |
| title_fullStr | Accurate Dehydrogenation Enthalpies Dataset for Liquid Organic Hydrogen Carriers |
| title_full_unstemmed | Accurate Dehydrogenation Enthalpies Dataset for Liquid Organic Hydrogen Carriers |
| title_short | Accurate Dehydrogenation Enthalpies Dataset for Liquid Organic Hydrogen Carriers |
| title_sort | accurate dehydrogenation enthalpies dataset for liquid organic hydrogen carriers |
| url | https://doi.org/10.1038/s41597-025-04468-0 |
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