Metal-Porphyrin Complexes: A DFT Study of Hydrogen Adsorption and Storage

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dc.contributor.authorKöse, Ahmet
dc.contributor.authorYüksel, Numan
dc.contributor.authorFellah, Mehmet Ferdi
dc.date.accessioned2026-02-08T15:05:12Z
dc.date.available2026-02-08T15:05:12Z
dc.date.issued2022
dc.departmentBursa Teknik Üniversitesi
dc.description.abstractIt has been performed hydrogen adsorption on four metallo-porphyrin complexes by Density Functional Theory (DFT) calculations at room temperature. The WB97XD hybrid formalism method was used for hydrogen adsorption on metallo-porphyrin complexes formed with alkaline metal and alkaline earth metal (Na, K, Mg and Ca) atoms. It was determined that the adsorption energies for all complexes were negative, so that each of them could be a potential adsorbent for hydrogen storage. The adsorption enthalpy (?H) was calculated as -21.9 kJ/mol for the Na-Porphyrin (Na-P) complex structure. Moreover, the gravimetric hydrogen storage capacity for the Na-P complex was calculated to be ?5.5 wt%. Thus, the DOE's target for 2025 has been achieved. In addition, van der Waals weak interactions were found to be effective in hydrogen adsorption and storage studies. Based on the electronic properties the metallo-porphyrin complexes could not be used as electronic sensors against the hydrogen molecule.
dc.identifier.doi10.33435/tcandtc.1080492
dc.identifier.endpage48
dc.identifier.issn2587-1722
dc.identifier.issn2602-3237
dc.identifier.issue2
dc.identifier.scopus2-s2.0-85150511572
dc.identifier.scopusqualityN/A
dc.identifier.startpage38
dc.identifier.urihttps://doi.org/10.33435/tcandtc.1080492
dc.identifier.urihttps://hdl.handle.net/20.500.12885/4492
dc.identifier.volume6
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherKoray SAYIN
dc.relation.ispartofTurkish Computational and Theoretical Chemistry
dc.relation.ispartofTurkish Computational and Theoretical Chemistry
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_DergiPark_20260207
dc.subjectChemical Engineering
dc.subjectKimya Mühendisliği
dc.titleMetal-Porphyrin Complexes: A DFT Study of Hydrogen Adsorption and Storage
dc.typeArticle

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