Malaysian Journal of Analytical Sciences, Vol 28 No 3 (2024): 489 - 499

 

SYNTHESIS AND MODELLING OF FUNCTIONALIZED UiO-66 METAL-ORGANIC FRAMEWORKS FOR GAS ADSORPTION

 

(Sintesis dan Pemodelan Rangkaian Organik-Logam UiO-66 Terfungsi bagi Penjerapan Gas)

 

Tuan Nurul Azura Tuan Kob@Yaakub1,2, Mohd Basyaruddin Abdul Rahman1,2, Felipe Gándara4,

and Muhammad Alif Mohammad Latif1,2,3*

 

1Integrated Chemical BioPhysics Research, Faculty of Science, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor, Malaysia

2Department of Chemistry, Faculty of Science, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor, Malaysia

3Centre of Foundation Studies for Agricultural Science, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor, Malaysia

4Department of New Architectures in Materials Chemistry, Materials Science Institute of Madrid – CSIC, Sor Juana Inés de la Cruz 3, Madrid, Spain

 

*Corresponding author: aliflatif@upm.edu.my

 

 

Received: 15 September 2023; Accepted: 25 April 2024; Published:  29 June 2024

 

 

Abstract

In this article, we present our experimental and computational findings on the adsorption of ethylene gas within variations of UiO-66 metal-organic frameworks (MOFs). UiO-66 MOF was functionalized with 2-vinylbenzoic acid (2VBA), 3-vinylbenzoic acid (3VBA), and 4-vinylbenzoic acid (4VBA) and characterized using powder X-ray diffraction techniques, FT-IR analysis and 1H NMR. Based on structural analysis, the functionalized UiO-66 MOFs were found to possess the same structural stability as the 3D porous crystalline lattices of UiO-66, with hexanuclear zirconium oxyhydroxide clusters (Zr6O4(OH)4(RCO2)12. Grand Canonical Monte Carlo simulation showed that the average loading of ethylene gas in UiO-66 and functionalized UiO-66 were relatively close. The adsorption was further investigated using radial distribution function analysis and it was found that the most favorable interactions were between the adsorbate and the carbon atom of the MOFs.  These interactions were crucial for ethylene stabilization inside UiO-66 pore channels. The results presented here supported the viability of ethylene adsorption in UiO-66's modified terephthalate linker by demonstrating that functionalized UiO-66 not only retain structural integrity, but also have comparable ethylene adsorption at different pressures with stronger interactions with ethylene gas.

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Keywords: metal organic framework, gas adsorption, UiO-66, Grand Canonical Monte Carlo

 

Abstrak

Dalam artikel ini, kami melaporkan kerja eksperimen dan hasil pengiraan untuk penjerapan gas etilena dalam rangkaian logam organik (MOF) UiO-66. UiO-66 MOF difungsikan dengan asid 2-vinilbenzoik (2VBA), asid 3-vinilbenzoik (3VBA), dan asid 4-vinilbenzoik (4VBA) serta dicirikan menggunakan teknik pembelauan sinar-X serbuk, analisis FT-IR dan 1H NMR. Berdasarkan analisis struktur, UiO-66 MOF yang difungsikan didapati mempunyai kestabilan struktur yang sama seperti kekisi kristal berliang 3D UiO-66, dengan gugusan zirkonium oksihidroksida heksanuklear (Zr6O4(OH)4(RCO2)12. Grand Canonical Monte Carlo simulasi menunjukkan purata pemuatan gas etilena dalam UiO-66 dan UiO-66 yang difungsikan adalah agak hampir hasilnya. Penjerapan disiasat lebih lanjut menggunakan analisis fungsi taburan jejari dan didapati bahawa interaksi yang paling baik adalah antara penjerap dan atom karbon MOFs. Interaksi ini adalah penting untuk penstabilan etilena di dalam saluran liang UiO-66. Keputusan yang dibentangkan di sini menyokong daya maju penjerapan etilena dalam penyambung tereftalat yang diubah suai UiO-66 dengan menunjukkan bahawa UiO-66 yang difungsikan bukan sahaja dapat mengekalkan integriti struktur, tetapi juga mempunyai penjerapan etilena yang setanding pada tekanan yang berbeza dengan interaksi yang lebih kuat dengan gas etilena.

 

Kata kunci: rangkaian logam organik, penjerapan gas, UiO-66, Grand Canonical Monte Carlo

 

 

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