Computational screening of zeolite templated carbons for hydrogen storage

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dc.authoridUtku, Celal Deniz / 0000-0003-0948-9626
dc.authorscopusid55770481900
dc.contributor.authorDeniz, Celal Utku
dc.date.accessioned2021-11-01T14:51:33Z
dc.date.available2021-11-01T14:51:33Z
dc.date.issued2022
dc.departmentHitit Üniversitesi, Mühendislik Fakültesi, Kimya Mühendisliği Bölümü
dc.description.abstractGrand Canonical Monte Carlo (GCMC) simulations were used to evaluate the hydrogen storage performance of the 68 stable ZTCs which were recently identified. The relationship between the hydrogen storage capacities and densities, accessible pore volume, specific surface area, and helium void fraction of the 68 ZTC structures at 77 K and 298 K up to100 bar pressure has been investigated. The simulation results revealed that RHO has the highest gravimetric H2 uptake (9.23 wt%) under 77 K and 100 bar condition. The RHO structure also showed better deliverable capacity than other ZTCs under room temperature (1.25 wt%) and cryogenic conditions (8.83 wt%). These results show the high potential of the ZTCs for the future ultra-lightweight hydrogen storage media. The relationship between excess hydrogen capacity and specific surface area was investigated, and it was found that 10.3 mmol/g excess hydrogen capacity per 1000 m2/g specific surface area at 77 K. It was determined that the most effective parameters on the maximum excess hydrogen capacity at 77 K were accessible pore volume and specific surface area. A multiple linear regression model was also proposed to predict maximum excess hydrogen capacity at 77 K.
dc.identifier.citationDeniz, C. U. (2022). Computational screening of zeolite templated carbons for hydrogen storage. Computational Materials Science, 202, 110950.
dc.identifier.doi10.1016/j.commatsci.2021.110950
dc.identifier.issn0927-0256
dc.identifier.scopus2-s2.0-85117183680
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.commatsci.2021.110950
dc.identifier.urihttps://hdl.handle.net/11491/6167
dc.identifier.volume202en_US
dc.identifier.wosWOS:000711575900007
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorDeniz, Celal Utku
dc.language.isoen
dc.publisherElsevier B.V.
dc.relation.ispartofComputational Materials Science
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectGrand canonical Monte Carlo simulationsen_US
dc.subjectHydrogen storageen_US
dc.subjectZeoliteen_US
dc.subjectZTCen_US
dc.titleComputational screening of zeolite templated carbons for hydrogen storage
dc.typeArticle

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