Dodecagonal Zinc Oxide (d-ZnO) Monolayer for Water Desalination and Detection of Toxic Gases

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dc.authoridZuntu Abdullahi, Yusuf/0000-0001-7730-1643
dc.authoridTigli, Ahmet/0000-0001-7605-4222
dc.contributor.authorAbdullahi, Yusuf Zuntu
dc.contributor.authorTigli, Ahmet
dc.contributor.authorErsan, Fatih
dc.date.accessioned2025-03-23T19:34:15Z
dc.date.available2025-03-23T19:34:15Z
dc.date.issued2023
dc.departmentSinop Üniversitesi
dc.description.abstractNanoporous materials have attracted great interest because of their variety of applications in nanodevices, such as gas storage, low-density magnetic storage, energy storage, supercapacitors, catalysis, membranes, etc. The most common purpose of using nanoporous materials is to make a material much lighter while preserving or improving the high structural stability of these compounds. In this work, we propose a two-dimensional dodecagonal zinc oxide (d-ZnO) monolayer via first-principles calculations based on density-functional theory (DFT). Our extensive analysis shows that this semiconducting porous d-ZnO material is mechanically, dynamically, and thermally stable and suitable for various applications, such as water membrane and gas detection at room temperature and above. We study the water permeability and Na+ and Cl- ions' rejection of d-ZnO material via conducting DFT and molecular dynamics (MD) simulations. Our simulations show that the energy barrier of the water molecule and Na+/Cl- ions passing through the porous d-ZnO structure is low and high, respectively. In addition, MD calculations show that the water permeability performance of d-ZnO material is high enough to use this material for water desalination applications. For further investigations, the detection of some selected gases (CO, SO, NO, CO2, SO2, and NO2) are investigated on d-ZnO and find that NO2, and SO2 would preferentially be detected on the d-ZnO substrate due to their high adsorption energy values as compared to physisorption
dc.description.sponsorshipBAGEP Award of the Science Academy; National Center for High Performance Computing of Turkey (UHEM) [5007092019]; TUBITAK [121F270]
dc.description.sponsorshipThis work is supported by the BAGEP Award of the Science Academy, so, Fatih Ersan thanks the Science Academy. The calculations are performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure) and the National Center for High Performance Computing of Turkey (UHEM) under Grant No. 5007092019. Y.Z.A acknowledges the TUBITAK for the financial support under Project No. 121F270. We would like to acknowledge Dr Nadire Nayir from the Department of Physics, Karamanoglu
dc.identifier.doi10.1103/PhysRevApplied.19.014019
dc.identifier.issn2331-7019
dc.identifier.issue1
dc.identifier.scopus2-s2.0-85146369932
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1103/PhysRevApplied.19.014019
dc.identifier.urihttps://hdl.handle.net/11486/5634
dc.identifier.volume19
dc.identifier.wosWOS:000913434600003
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherAmer Physical Soc
dc.relation.ispartofPhysical Review Applied
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectGraphitic Carbon Nitride
dc.subjectSensing Properties
dc.subjectAdsorption
dc.subjectMolecules
dc.subjectMetal
dc.subjectPhotocatalysts
dc.subjectNanoparticles
dc.subjectTemperature
dc.subjectPrediction
dc.subjectPoints
dc.titleDodecagonal Zinc Oxide (d-ZnO) Monolayer for Water Desalination and Detection of Toxic Gases
dc.typeArticle

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