Investigating H-2 Sorption in a Fluorinated Metal-Organic Framework with Small Pores Through Molecular Simulation and Inelastic Neutron Scattering

Journal article


Publication Details

Author(s): Forrest KA, Pham T, Georgiev PA, Pinzan F, Cioce CR, Unruh T, Eckert J, Space B
Journal: Langmuir
Publisher: AMER CHEMICAL SOC
Publication year: 2015
Volume: 31
Journal issue: 26
Pages range: 7328-7336
ISSN: 0743-7463
eISSN: 1520-5827


Abstract


Simulations of H-2 sorption were performed in a metal organic framework (MOF) consisting of Zn2+ ions coordinated to 1,2,4-triazole and tetrafluoroterephthalate ligands (denoted [Zn(trz)(tftph)] in this work). The simulated H-2 Sorption isotherms reported in this work are consistent with the experimental data for the state points considered. The experimental H-2 isosteric heat of adsorption (Q(st)) values for this MOP are approximately 8.0 KJ mol(-1) for the considered loading range, which is in the proximity of those determined from simulation. The experimental inelastic neutron scattering (INS) spectra for H-2 in [Zn(trz)(tftph)] reveal at least two peaks that occur at low energies, which corresponds to high barriers to rotation for the respective sites. The most favorable sorption site in the MOF was identified from the simulations as sorption in the vicinity of a metal coordinated H2O molecule, an exposed fluorine atom, and a carboxylate oxygen atom in a confined region in the framework. Secondary sorption was observed between the fluorine atoms of adjacent tetrafluoroterephthalate ligands. The H-2 molecule at the primary sorption site in [Zn(trz)(tftph)] exhibits a rotational barrier that exceeds that for most neutral MOFs with open-metal sites according to an empirical phenomenological model, and this was further validated by calculating the rotational potential energy surface for H-2 at this site.



FAU Authors / FAU Editors

Unruh, Tobias Prof. Dr.
Professur für Nanomaterialcharakterisierung (Streumethoden)


How to cite

APA:
Forrest, K.A., Pham, T., Georgiev, P.A., Pinzan, F., Cioce, C.R., Unruh, T.,... Space, B. (2015). Investigating H-2 Sorption in a Fluorinated Metal-Organic Framework with Small Pores Through Molecular Simulation and Inelastic Neutron Scattering. Langmuir, 31(26), 7328-7336. https://dx.doi.org/10.1021/acs.langmuir.5b01664

MLA:
Forrest, Katherine A., et al. "Investigating H-2 Sorption in a Fluorinated Metal-Organic Framework with Small Pores Through Molecular Simulation and Inelastic Neutron Scattering." Langmuir 31.26 (2015): 7328-7336.

BibTeX: 

Last updated on 2018-19-04 at 03:54