H\(_2\) adsorption isotherms of Mg-MOF-74 isoreticulars: An integrated approach utilizing a thermochemical model and density functional theory

Thuy-Trang Nguyen; Cao Cong-Phuong; Phong  Le-Hoang; Linh Nguyen-Hoang; Nam  Vu-Hoang; Toan  Nguyen The; Thang Phan Bach

doi:10.15625/0868-3166/18859

Author affiliations

Authors

Nguyen Thuy Trang University of Science, Vietnam National University, Hanoi https://orcid.org/0000-0002-0628-6180
Cao Cong-Phuong Key Laboratory for Multiscale Simulation of Complex Systems, University of Science, Vietnam National University – Hanoi, Hanoi, Vietnam https://orcid.org/0000-0002-9756-1546
Phong Le-Hoang Key Laboratory for Multiscale Simulation of Complex Systems, University of Science, Vietnam National University – Hanoi, Hanoi, Vietnam https://orcid.org/0009-0002-3766-4436
Linh Nguyen-Hoang School of engineering physics, Hanoi University of Technology, Hanoi, Vietnam https://orcid.org/0000-0002-2483-3168
Nam Vu-Hoang Center for Innovative Materials and Architectures, Vietnam National University Ho Chi Minh city, Ho Chi Minh City, Vietnam https://orcid.org/0000-0001-6319-4824
Toan Nguyen The Key Laboratory for Multiscale Simulation of Complex Systems, University of Science, Vietnam National University – Hanoi, Hanoi, Vietnam https://orcid.org/0000-0002-6331-2453
Thang Phan Bach Center for Innovative Materials and Architectures, Vietnam National University Ho Chi Minh city, Ho Chi Minh City, Vietnam

DOI:

https://doi.org/10.15625/0868-3166/18859

Keywords:

Hydrogen physisorption, Metal Organic Framework, Hydrogen adsorption isotherm

Abstract

A thermochemical model was developed to calculate the H₂ adsorption isotherm of the
original Mg-MOF-74 framework, and its computationally designed isoreticular employing the adsorption energies and vibrational frequencies obtained from density functional theory calculations as input variables. The model reasonably replicates the experimental adsorption isotherm of the original framework at -196^oC within the pressure range up to 1 bar. The strongest adsorption site of the new Mg-MOF-74 isoreticular exhibits saturation at lower pressure compared to the original one, despite a lower adsorption energy. This emphasizes the importance of vibrational, rotational, and translational contributions for comprehensively assessing the site’s adsorption performance. Because only the strongest adsorption site was taken into account for the site-site interaction, the model is only valid for low coverage rates of secondary sites. Consequently, it strongly overestimates the hydrogen uptake of the original isoreticular at higher temperature and pressure ranges where the cumulative coverage rate of the secondary adsorption sites is comparable to that of the strongest sites. In contrast, the model remains valid for the new isoreticular at a specific temperature between -40^oC and 60^oC within the pressure range up to 25 bar where the coverage rate of the secondary adsorption site is low. Its predictions highlights the significantly improved performance of the new framework compared to the original framework. Specially, it achieves a gravimetric hydrogen uptake value between 2.8 wt% and 1.9 wt% at a pressure of 25 bar within the mentioned temperature swing which is substantially higher than that of the original framework.

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