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Agusti, Nabila Nur
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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).
Catalytic Performance of Environmentally Friendly Calcium Sulfate Hemihydrate-supported Metals (Ti, Fe, Cu or Ag) for Oxidation Styrene to Benzaldehyde Rahmadani, Agung; Nurhadi, Mukhamad; Wirawan, Teguh; Wirhanuddin, Wirhanuddin; Agusti, Nabila Nur; Lai, Sin Yuan; Nur, Hadi
Bulletin of Chemical Reaction Engineering & Catalysis 2026: BCREC Volume 21 Issue 1 Year 2026 (April 2026)
Publisher : Masyarakat Katalis Indonesia - Indonesian Catalyst Society (MKICS)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.9767/bcrec.20508

Abstract

This paper presents the synthesis and characterization of calcium sulfate hemihydrate (CSH)-supported Metals (Ti, Fe, Cu or Ag) catalysts and their application in the styrene oxidation to benzaldehyde using hydrogen peroxide (H2O2) as an oxidant. The study explores the catalyst's structure-activity relationship, emphasizing the importance of mesoporous materials for enhanced catalytic performance. The CSH-Metals catalysts were synthesized using fish bone-derived CSH as a support, which aligns with green chemistry principles. Characterization techniques, such as FTIR, XRD, SEM, and BET surface area analysis, confirmed the successful impregnation of Metals (Ti, Fe, Cu or Ag) and its catalytic performance. The catalysts exhibited styrene conversion and high selectivity for benzaldehyde, achieving up to 49.5% and 60.2% for CSH-Ti; 12.9% and 84.1% for CSH-Fe, 19.9% and 61.5% for CSH-Cu, and 13.4% and 92.8% for CSH-Ag. The research highlights that the best catalyst’s performance are CSH-Ti for styrene conversion and CSH-Ag for benzaldehyde selectivity. To support performance interpretation, a fuzzy logic analysis was applied to evaluate the influence of seven key parameters on catalytic behavior. The results revealed that ROS (Reactive Oxygen Species) formation activity, type of metal, and metal–intermediate interaction were the most dominant factors affecting performance. This data-driven insight reinforces the chemical reactivity as the primary determinant of catalyst effectiveness, above physical attributes such as surface area or pore structure. Overall, this study introduces a cost-effective, sustainable, and selective catalyst system for styrene oxidation, demonstrating high potential for industrial application in the production of value-added chemicals with minimal environmental impact. Copyright © 2026 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 Eko Sri Kunarti Hadi Nur Lai, Sin Yuan Mukhamad Nurhadi, Mukhamad Pambudi, Fajar Inggit Rahmadani, Agung Robby Noor Cahyono Teguh Wirawan, Teguh Wirhanuddin, Wirhanuddin