Hydrogen adsorption on ZIF-8 zeolite structures: Structural and energetical analysis by molecular simulation

Authors

  • Florianne Castillo-Borja ecnológico Nacional de México/Instituto Tecnológico de Aguascalientes, Departamento de Ing. Química, Av. López Mateos 1801 Ote, Aguascalientes, México https://orcid.org/0000-0002-4374-2106
  • Karla E. Lara-Pedroza ecnológico Nacional de México/Instituto Tecnológico de Aguascalientes, Departamento de Ing. Química, Av. López Mateos 1801 Ote, Aguascalientes, México https://orcid.org/0009-0009-6339-2009
  • Eduardo R. Flores-Vázquez Tecnológico Nacional de México/Instituto Tecnológico de Aguascalientes, Departamento de Ing. Química, Av. López Mateos 1801 Ote, Aguascalientes, México https://orcid.org/0009-0000-9332-4458
  • Virginia Hernández-Montoya Tecnológico Nacional de México/Instituto Tecnológico de Aguascalientes, Departamento de Ing. Química, Av. López Mateos 1801 Ote, Aguascalientes, México https://orcid.org/0000-0003-3545-497X

DOI:

https://doi.org/10.65093/aci.v16.n4.2025.42

Keywords:

hydrogen, metal organic structure, ZIF-8, Grand Canonical Monte Carlo

Abstract

This study compares the hydrogen adsorption capacity of ZIF-8 at 77 K and 298 K and pressures from 0.5 to 80 atmospheres, using Molecular Dynamics (MD) and Grand Canonical Monte Carlo (GCMC) simulations. Analyses include adsorption isotherms, radial distribution functions, density maps, and adsorption energies. Adsorption at 77 K is greater than at 298 K, reaching 16 mmol/g and 0.5 mmol/g, respectively, consistent with the literature. Hydrogen adsorption sites are unaffected by changes in temperature and pressure; the preferential site is carbon C2 of the 2-methylimidazolate ligand, followed by carbon C3 of the ligand's methyl group, and at a greater distance, the zinc ion. Density and energy maps indicate that hydrogen is adsorbed onto all pores of ZIF-8 and that the energy is approximately -459 kcal/mol.

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References

Ahmed, A., Liu, Y., Purewal, J., Tran, L., Wong-Foy, A. G., Veenstra, M., et al. (2017). Balancing gravimetric and volumetric hydrogen density in MOFs. Energy and Environmental Science, 10(11), 2459–2471. https://doi.org/10.1039/c7ee02477k

Bakhshi, F. & Farhadian, N. (2019). Improvement of hydrogen storage capacity on the palladium-decorated N-doped graphene sheets as a novel adsorbent: A hybrid MD-GCMC simulation study. International Journal of Hydrogen Energy, 44(26), 13655–13665. https://doi.org/10.1016/j.ijhydene.2019.04.005

Bergaoui, M., Khalfaoui, M., Awadallah-F, A. & Al-Muhtaseb, S. (2021). A review of the features and applications of ZIF-8 and its derivatives for separating CO2 and isomers of C3- and C4- hydrocarbons. En Journal of Natural Gas Science and Engineering (Vol. 96). Elsevier B.V. https://doi.org/10.1016/j.jngse.2021.104289

ChemTube3D. (2025). ZIF Metal Organic Framework. https://www.chemtube3d.com/mof-zif8/

Coudert, F.X. (2017). Molecular Mechanism of Swing Effect in Zeolitic Imidazolate Framework ZIF-8: Continuous Deformation upon Adsorption. ChemPhysChem, 18 (19), 2732–2738. https://doi.org/10.1002/cphc.201700463

Han, S.S., Choi, S.H. & Goddard, W. A. (2010). Zeolitic imidazolate frameworks as H2 adsorbents: Ab initio based grand canonical monte carlo simulation. Journal of Physical Chemistry C, 114(27), 12039–12047. https://doi.org/10.1021/jp103785u

Karki, S. & Chakraborty, S. N. (2021). A Monte Carlo simulation study of hydrogen adsorption in slit-shaped pores. Microporous and Mesoporous Materials, 317. https://doi.org/10.1016/j.micromeso.2021.110970

Karki, S. & Chakraborty, S. N. (2024). Hydrogen adsorption in Si-LTA and LTA-4A zeolites: A Gibbs Ensemble Monte Carlo simulation study. Materials Chemistry and Physics, 313. https://doi.org/10.1016/j.matchemphys.2023.128722

Muther, T. & Kalantari Dahaghi, A. (2024). Calculation of hydrogen adsorption isotherms and Henry coefficients with mixed CO2 and CH4 gases on hydroxylated quartz surface: Implications to hydrogen geo-storage. Journal of Energy Storage, 87. https://doi.org/10.1016/j.est.2024.111425

Otero-Lema, M., Lois-Cuns, R., Martínez-Crespo, P., Rivera-Pousa, A., Montes-Campos, H., Méndez-Morales, T., et al. (2024). On the molecular mechanisms of H2/N2 uptake in confined ionic liquids: A computational study. Journal of Molecular Liquids, 405. https://doi.org/10.1016/j.molliq.2024.124909

Rivera-Pousa, A., Lois-Cuns, R., Otero-Lema, M., Montes-Campos, H., Mendez-Morales, T. & Varela, L.M. (2023). Size matters: A computational study of hydrogen absorption in ionic liquids. Journal of chemical information and modeling, 64, 164–177. https://doi.org/10.1021/acs.jcim.3c01688

Shang, Z., Yang, Y., Zhang, L., Sun, H., Zhong, J., Zhang, K., et al. (2024). Hydrogen adsorption and diffusion behavior in kaolinite slit for underground hydrogen storage: A hybrid GCMC-MD simulation study. Chemical Engineering Journal, 487. https://doi.org/10.1016/j.cej.2024.150517

Thompson, A.P., Aktulga, H.M., Berger, R., Bolintineanu, D.S., Brown, W.M., Crozier, P.S., et al. (2022). LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Computer Physics Communications, 271. https://doi.org/10.1016/j.cpc.2021.108171

Tsimpanogiannis, I.N., Maity, S., Celebi, A.T. & Moultos, O.A. (2021). Engineering Model for Predicting the Intradiffusion Coefficients of Hydrogen and Oxygen in Vapor, Liquid, and Supercritical Water based on Molecular Dynamics Simulations. Journal of Chemical and Engineering Data, 66 (8), 3226–3244. https://doi.org/10.1021/acs.jced.1c00300

Vega Moreno, J., Reguera, E., Díaz Góngora, J.I. & Lemus Santana, A.A. (2012). Tecnología de membrana con enrejados tipo zeolita. | Artículos | Mundo Nano, 5(9), 77–80. www.mundonano.unam.mx

Vu, K.B., Hoang, T.K.A., Tran, V.A., Phung, T.K. & Truong, N.L.P. (2023). Elastic analysis of ZIF-8 and ZIF-8 filled with hydrogen molecules by density functional theory. Materials Today Communications, 35. https://doi.org/10.1016/j.mtcomm.2023.105970

Wang, Z., Zhang, Y., Chen, S., Fu, Y., Li, X. & Pei, J. (2021). Molecular simulation of adsorption and diffusion of CH4 and H2O in flexible metal-organic framework ZIF-8. Fuel, 286. https://doi.org/10.1016/j.fuel.2020.119342

Wenfeng, H., Xiaoqiang, T., Chuanxiao, C., Shiquan, Z., Tian, Q., Xueling, Z., et al. (2024). Molecular dynamics simulation of hydrogen adsorption and diffusion characteristics in graphene pores. International Journal of Hydrogen Energy, 69, 883–894. https://doi.org/10.1016/j.ijhydene.2024.05.040

Wu, X., Huang, J., Cai, W. & Jaroniec, M. (2014). Force field for ZIF-8 flexible frameworks: Atomistic simulation of adsorption, diffusion of pure gases as CH4, H2, CO 2 and N2. RSC Advances, 4 (32), 16503–16511. https://doi.org/10.1039/c4ra00664j

Yang, C. & Jin, Z. (2025). Hydrogen storage state in clay mineral nanopores: A molecular dynamics simulation study. International Journal of Hydrogen Energy, 105, 1491–1502. https://doi.org/10.1016/j.ijhydene.2025.01.341

Zheng, B., Sant, M., Demontis, P. & Suffritti, G. B. (2012). Force field for molecular dynamics computations in flexible ZIF-8 framework. Journal of Physical Chemistry C, 116(1), 933–938. https://doi.org/10.1021/jp209463a

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Published

2025-12-31

How to Cite

Castillo-Borja, F., Lara-Pedroza, K. E., Flores-Vázquez, E. R., & Hernández-Montoya, V. (2025). Hydrogen adsorption on ZIF-8 zeolite structures: Structural and energetical analysis by molecular simulation. Avances En Ciencia E Ingeniería, 16(4), 25–34. https://doi.org/10.65093/aci.v16.n4.2025.42

Issue

Vol. 16 No. 4 (2025): Avances en Ciencias e Ingeniería

Section

Theory/Application

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