Determining the hydrogen production potential of conmo₆se₈ chevrel phases

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dc.contributor.authorGencer, Ayşenur
dc.contributor.authorSurucu, Özge
dc.contributor.authorŞahin, Murat
dc.contributor.authorÖzel, Faruk
dc.contributor.authorSurucu, Gökhan
dc.date.accessioned2025-01-12T17:19:53Z
dc.date.available2025-01-12T17:19:53Z
dc.date.issued2025
dc.departmentKMÜ, Mühendislik Fakültesi, Metalurji ve Malzeme Mühendisliği Bölümü
dc.departmentKMÜ, Kamil Özdağ Fen Fakültesi, Fizik Bölümü
dc.description.abstractIn this study, the ConMo6Se8 (n = 1, 2, 3, and 4) Chevrel phases are investigated by using Density Functional Theory (DFT) to reveal their potential for photocatalytic hydrogen production. The stability conditions of these phases reveal that CoMo6Se8, Co2Mo6Se8, and Co3Mo6Se8 satisfy the thermodynamic and mechanic stability properties, while Co4Mo6Se8 does not satisfy any of these properties. Furthermore, the formation enthalpy of these phases shows that CoMo6Se8, Co2Mo6Se8, and Co3Mo6Se8 can be synthesized experimentally due to having negative formation enthalpy values. Furthermore, the thermal stabilities of the machine-learning (ML) force fields are investigated by ab-initio molecular dynamics (AIMD) calculations. The electronic properties of these phases are also investigated in detail, and it is found that Co3Mo6Se8 has a suitable band gap for photocatalytic water splitting. Concerning the investigation of the valence band and conduction band levels, it is shown that Co3Mo6Se8 has a conduction band minimum level suitable for producing hydrogen. This study is the first attempt to reveal the hydrogen production performance of the ConMo6Se8 (n = 1, 2, 3, and 4) Chevrel phases as far as the literature is concerned, paving the ground for future investigations in this field.
dc.description.sponsorshipGazi University Scientific Research Projects Coordination Unit; TUBITAK [120F305]; [FGA-2023-8982]
dc.description.sponsorshipThe numerical calculations reported in this paper were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources) and Istanbul Technical University National Center for High Performance Computing (ITU-UHEM). The software used in this study was supported by Gazi University Scientific Research Projects Coordination Unit under Project Number FGA-2023-8982. TUBITAK supported this work under project number 120F305.
dc.identifier.citationGençer, A., Sürücü, O., Şahin, M., Özel, F., & Sürücü, G. (2025). Determining the hydrogen production potential of conmo₆se₈ chevrel phases. Physica Scripta, 100(1). https://doi.org/10.1088/1402-4896/ad98c4
dc.identifier.doi10.1088/1402-4896/ad98c4
dc.identifier.issn0031-8949
dc.identifier.issn1402-4896
dc.identifier.issue1
dc.identifier.urihttps://doi.org/10.1088/1402-4896/ad98c4
dc.identifier.urihttps://hdl.handle.net/11492/10250
dc.identifier.volume100
dc.identifier.wosWOS:001374898400001
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Sceince
dc.indekslendigikaynakScopus
dc.institutionauthorÖzel, Faruk
dc.institutionauthorGencer, Ayşenur
dc.institutionauthoridÖzel, Faruk/0000-0002-3689-0469
dc.institutionauthoridGencer, Ayşenur/0000-0003-2574-3516
dc.language.isoen
dc.publisherIop Publishing Ltd
dc.relation.ispartofPhysica Scripta
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectPhotocatalytic water splitting
dc.subjectChevrel phases
dc.subjectHydrogen production
dc.subjectDensity functional theory
dc.subjectAb-initio molecular dynamics (AIMD)
dc.subjectMachine-learning (ML) force fields
dc.subjectElectronic propertie
dc.titleDetermining the hydrogen production potential of conmo₆se₈ chevrel phases
dc.typeArticle

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Kamil Özdağ Fen Fakültesi, Fizik Bölümü,Makale Koleksiyonu
Mühendislik Fakültesi, Metalurji ve Malzeme Mühendisliği Bölümü, Makale Koleksiyonu