{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,27]],"date-time":"2026-05-27T15:20:38Z","timestamp":1779895238007,"version":"3.53.1"},"reference-count":60,"publisher":"MDPI AG","issue":"2","license":[{"start":{"date-parts":[[2025,2,12]],"date-time":"2025-02-12T00:00:00Z","timestamp":1739318400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100005416","name":"Research Council of Norway (RCN), the Center of Excellence Funding Scheme","doi-asserted-by":"publisher","award":["262644"],"award-info":[{"award-number":["262644"]}],"id":[{"id":"10.13039\/501100005416","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100005416","name":"Research Council of Norway (RCN), the Center of Excellence Funding Scheme","doi-asserted-by":"publisher","award":["101115669"],"award-info":[{"award-number":["101115669"]}],"id":[{"id":"10.13039\/501100005416","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000781","name":"PoreLab, and the European Research Council (ERC) under the European Union\u2019s Horizon Europe research and innovation program","doi-asserted-by":"publisher","award":["262644"],"award-info":[{"award-number":["262644"]}],"id":[{"id":"10.13039\/501100000781","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000781","name":"PoreLab, and the European Research Council (ERC) under the European Union\u2019s Horizon Europe research and innovation program","doi-asserted-by":"publisher","award":["101115669"],"award-info":[{"award-number":["101115669"]}],"id":[{"id":"10.13039\/501100000781","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Entropy"],"abstract":"<jats:p>Improved technological solutions for the transport and storage of hydrogen are crucial for the widespread adoption of hydrogen as a clean energy carrier. Graphite-based materials have been identified as potential candidates due to their high surface area and ability to adsorb hydrogen molecules. In this study, we investigate the adsorption and thermodynamic properties of hydrogen adsorbed on a graphite surface using molecular dynamics (MD) simulation and classical density functional theory (cDFT). We demonstrate how to use the MD parameters for graphite to derive an effective wall potential for hydrogen\u2013graphite interactions that can be used in the cDFT calculations. The methodology results in good agreement between cDFT and MD, with the enthalpy and entropy of adsorption differing by 3.5% and 7%, respectively. We determine the enthalpy and entropy of adsorption at 298K to be in the ranges of \u22126.37 kJ mol\u22121 to \u22126.16 kJ mol\u22121 and \u221275.42 J mol\u22121 K\u22121 to \u221279.95 J mol\u22121 K\u22121, respectively. We find that the adsorbed hydrogen has a 12.4 J mol\u22121 K\u22121 to 11.4 J mol\u22121 K\u22121 lower heat capacity than the bulk hydrogen in the temperature range from 150 K to 400 K. This suggests that the adsorbed molecules are bound to adsorption sites that arrest nearly all the translational degrees of freedom.<\/jats:p>","DOI":"10.3390\/e27020184","type":"journal-article","created":{"date-parts":[[2025,2,12]],"date-time":"2025-02-12T03:41:57Z","timestamp":1739331717000},"page":"184","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":8,"title":["Thermodynamic Properties of Hydrogen Adsorbed on Graphite Surfaces at Temperatures Above 100 K: A Molecular Dynamics and Classical Density Functional Theory Study"],"prefix":"10.3390","volume":"27","author":[{"ORCID":"https:\/\/orcid.org\/0009-0002-2959-0246","authenticated-orcid":false,"given":"Vegard G.","family":"Jervell","sequence":"first","affiliation":[{"name":"Porelab, Department of Chemistry, Norwegian University of Science and Technology, H\u00f8gskoleringen 5, NO-7491 Trondheim, Norway"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0921-7527","authenticated-orcid":false,"given":"Morten","family":"Hammer","sequence":"additional","affiliation":[{"name":"Porelab, Department of Chemistry, Norwegian University of Science and Technology, H\u00f8gskoleringen 5, NO-7491 Trondheim, Norway"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4631-0349","authenticated-orcid":false,"given":"\u00d8ivind","family":"Wilhelmsen","sequence":"additional","affiliation":[{"name":"Porelab, Department of Chemistry, Norwegian University of Science and Technology, H\u00f8gskoleringen 5, NO-7491 Trondheim, Norway"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1721-6786","authenticated-orcid":false,"given":"Thuat T.","family":"Trinh","sequence":"additional","affiliation":[{"name":"Porelab, Department of Chemistry, Norwegian University of Science and Technology, H\u00f8gskoleringen 5, NO-7491 Trondheim, Norway"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2025,2,12]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"133","DOI":"10.1007\/s003390100788","article-title":"Hydrogen storage using carbon adsorbents: Past, present and future","volume":"72","author":"Dillon","year":"2001","journal-title":"Appl. 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