Hydrogen adsorption on Ni doped carbon nanocone

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dc.authorid0000-0001-6611-4930en_US
dc.authorid0000-0003-1268-5775en_US
dc.authorid0000-0001-6314-3365en_US
dc.contributor.authorKöse, Ahmet
dc.contributor.authorYüksel, Numan
dc.contributor.authorFellah, Mehmet Ferdi
dc.date.accessioned2022-10-12T11:16:32Z
dc.date.available2022-10-12T11:16:32Z
dc.date.issued2022en_US
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Mühendisliği Bölümüen_US
dc.description.abstractHydrogen adsorption was investigated on Ni doped carbon nanocone (Ni-CNC) 180 degrees C by Density Functional Theory (DFT). The WB97XD method was used with the 6-31G(d,p) and LanL2DZ basis sets. The electronegativity, HOMO and LUMO energies, chemical hardness, chemical potential, adsorption enthalpy and adsorption energy values have been calculated for hydrogen adsorption on Ni-CNC structure. The adsorption enthalpy value of hydrogen molecule was calculated as-27.8 kJ/mol. According to the storage capacity study for the Ni-CNC structure, it was found that this structure adsorbed eight hydrogen molecules and the hydrogen storage capacity was calculated to be similar to 4.3 wt%. After hydrogen adsorption, there was no significant decrease in HOMO-LUMO gap value. In addition, this situation indicates that the electrical conductivity of the Ni-CNC structure does not increase. These results show that the Ni-CNC structure cannot be used as a sensor for the hydrogen molecule, but it is a promising candidate material for hydrogen storage at room temperature.en_US
dc.identifier.doi10.1016/j.diamond.2022.108921en_US
dc.identifier.issn1879-0062
dc.identifier.urihttps://hdl.handle.net/20.500.12885/2081
dc.identifier.volume124en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.institutionauthorKöse, Ahmet
dc.institutionauthorYüksel, Numan
dc.institutionauthorFellah, Mehmet Ferdi
dc.language.isoenen_US
dc.publisherELSEVIER SCIENCE SAen_US
dc.relation.ispartofDIAMOND AND RELATED MATERIALSen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAdsorptionen_US
dc.subjectHydrogenen_US
dc.subjectStorageen_US
dc.subjectDFTen_US
dc.subjectNanoconeen_US
dc.subjectNi atomen_US
dc.titleHydrogen adsorption on Ni doped carbon nanoconeen_US
dc.typeArticleen_US

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