Structural, DFT and redox activity investigation of 2D silver based MOF for energy storage devices

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dc.authoridAhmad, Hijaz/0000-0002-5438-5407
dc.authoridAl-Ammar, Essam/0000-0003-1386-3713
dc.authoridSharif, Shahzad/0000-0001-5400-1154
dc.contributor.authorSharif, Shahzad
dc.contributor.authorShah, Javed Hussain
dc.contributor.authorShahbaz, Muhammad
dc.contributor.authorRiaz, Bilal
dc.contributor.authorShahzad, Sundas
dc.contributor.authorShahzad, Ayesha
dc.contributor.authorSahin, Onur
dc.date.accessioned2025-03-23T19:41:12Z
dc.date.available2025-03-23T19:41:12Z
dc.date.issued2024
dc.departmentSinop Üniversitesi
dc.description.abstractA new silver(I) 2D MOF (Ag -MOF) was synthesized from 3,4-pyridinedicarboxylic acid (PDCA) by sonication method and characterized by single crystal X-ray diffraction, elemental analysis and FTIR spectroscopy. The material was further utilized for DFT computation and electrochemical performance. Theoretical and practical results for Ag -MOF geometrical parameters were found to be in reasonable agreement. Small HOMO-LUMO energy distance of 0.47 eV confirmed that electron transfer was much feasible. Distribution of electron isodensities was elaborated by DFT and FMOs computation. Double redox peaks in CV voltammograms reflected the change in oxidation state. Multiple plateaus in GCD curves showed the pseudo-capacitive behavior. Ag -MOF exhibited 101 Cg -1 specific capacity (Q s ), 123 Wh.kg - 1 energy density and 12,960 W kg -1 power density at current density of 5 Ag -1 . There was a small difference in R ct and R i which revealed that Ag -MOF had great ability to store energy. Presence of semi-circular arc in the EIS spectrum directly dictates the supercapacitor behavior. The electrode showed 97.5 % cyclic stability after 5000 cycles.
dc.description.sponsorshipHigher Education Commission of Pakistan, HEC-NRPU project [20-17612/ NRPU/RD/HEC/2021]; GCU-ORIC Project [85/ORIC/23]; King Saud University, Riyadh, Saudi Arabia [RSP2024R492]
dc.description.sponsorshipWe gratefully acknowledge financial assistance from the Higher Education Commission of Pakistan, HEC-NRPU project no.20-17612/ NRPU/R&D/HEC/2021 and GCU-ORIC Project no. No. 85/ORIC/23. This work was supported by the Researchers Supporting Project Number (RSP2024R492) King Saud University, Riyadh, Saudi Arabia.
dc.identifier.doi10.1016/j.jelechem.2024.118226
dc.identifier.issn1572-6657
dc.identifier.issn1873-2569
dc.identifier.scopus2-s2.0-85189703220
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.jelechem.2024.118226
dc.identifier.urihttps://hdl.handle.net/11486/6521
dc.identifier.volume961
dc.identifier.wosWOS:001222742900001
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier Science Sa
dc.relation.ispartofJournal of Electroanalytical Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectSilver (I) 2D MOF
dc.subjectCyclic stability
dc.subjectDFT and FMOs computation
dc.subjectEnergy density
dc.subjectPower density
dc.titleStructural, DFT and redox activity investigation of 2D silver based MOF for energy storage devices
dc.typeArticle

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