Dynamic simulation investigation of e-methanol production from hydrogen and Co2 capture using Zif-67 and ZIF-8 catalysts
Zulkifli Merican Aljunid Merican, Judy Ng Min Hui, Muhammad Khairi Zakuwan Kamaruddin, Fatin Nadhrah Shamsul Azhar, Nur Arifah Mohd Zul Sharinan, Nik Nur Syamimi Nik Danya, Ali Khatib Juma, Khairulazhar Jumbri
Abstract. Malaysia and global stakeholders are committed to addressing climate change and the prevailing fuel crisis driven by non-renewable fossils. One promising solution is the photocatalytic reduction of methanol production (e-methanol). However, there are challenges with the utilization of ZIF-67 catalyst, and existing literature lacks sufficient data on its interaction with CO2 and H2 during adsorption and e-methanol production. To address this gap, we conducted DFT simulations using BIOVIA Materials Studio software to study ZIF-67 and compare it with the extensively studied ZIF-8. The Sorption module revealed Type I adsorption isotherms for both ZIF-67 and ZIF-8 in CO2 and e-methanol capture. Additionally, hydrogen molecules exhibited slow adsorption rates on both ZIFs. Notably, CO2 showed stronger chemisorption interaction with ZIF-67 at 298 K, indicating its potential for CO2 capture. Furthermore, the two-step reactions for e-methanol production on ZIF-67 demonstrated lower energy (-363.65 kJ/mol) compared to ZIF-8 (-312.17 kJ/mol), attributed to their different band gap energies (0.009 eV and 4.313 eV, respectively). These findings suggest ZIF-67’s potential as a thermodynamically favored medium for e-methanol production.
Keywords
Metal-Organic Frameworks, Photocatalysis, Molecular Simulation, CO2/H2 Capture, E-Methanol Production
Published online 4/25/2025, 6 pages
Copyright © 2025 by the author(s)
Published under license by Materials Research Forum LLC., Millersville PA, USA
Citation: Zulkifli Merican Aljunid Merican, Judy Ng Min Hui, Muhammad Khairi Zakuwan Kamaruddin, Fatin Nadhrah Shamsul Azhar, Nur Arifah Mohd Zul Sharinan, Nik Nur Syamimi Nik Danya, Ali Khatib Juma, Khairulazhar Jumbri, Dynamic simulation investigation of e-methanol production from hydrogen and Co2 capture using Zif-67 and ZIF-8 catalysts, Materials Research Proceedings, Vol. 53, pp 273-278, 2025
DOI: https://doi.org/10.21741/9781644903575-26
The article was published as article 26 of the book Decarbonization Technology
Content from this work may be used under the terms of the Creative Commons Attribution 3.0 license. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.
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