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All Journal Bulletin of Chemical Reaction Engineering & Catalysis
Robby Noor Cahyono
Chemistry Department, Faculty of Mathematics and Natural Sciences, Gadjah Mada University, Yogyakarta 55281
Chemical Engineering, Chemistry & Bioengineering Chemistry

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Missing Linker Defects in Heterometallic (Zn/Cd)-MOF-5: A First-Principles Study of Structural Properties and Gas Interaction Pambudi, Fajar Inggit; Kunarti, Eko Sri; Cahyono, Robby Noor; Agusti, Nabila Nur
Bulletin of Chemical Reaction Engineering & Catalysis 2025: BCREC Volume 20 Issue 4 Year 2025 (December 2025)
Publisher : Masyarakat Katalis Indonesia - Indonesian Catalyst Society (MKICS)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.9767/bcrec.20464

Abstract

The defect structures in multicomponent metal-organic frameworks (MOFs), specifically mixed-metal (Zn/Cd)-MOF-5, were investigated by examining the removal of a benzenedicarboxylate (bdc2-) linker. The defect formation, induced by the reaction with water, was studied, and the reaction energy was calculated to be relatively low, ranging from 0.24 eV to 0.60 eV. The removal of a bdc2- linker is energetically favourable when it is initially coordinated to both Zn2+ and Cd2+ ions. The electronic properties of defective (Zn/Cd)-MOF-5 were analyzed in terms of bandgap energy and density of states profile. The removal of the bdc2- linker slightly reduced the bandgap energy and affected the electronic states of both carbon and oxygen atoms. To evaluate the impact of defects, interactions with various gas molecules, including H2O, CO2, CO, H2S, and NO2, were studied. The defective (Zn/Cd)-MOF-5 showed a strong preference for H2O molecules, while CO2 exhibited the lowest binding preference among the gases studied. Copyright © 2025 by Authors, Published by BCREC Publishing Group. This is an open access article under the CC BY-SA License (https://creativecommons.org/licenses/by-sa/4.0).
Co-Authors Agusti, Nabila Nur Eko Sri Kunarti Pambudi, Fajar Inggit