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Hydrogen adsorption in metal-organic frameworks: The role of nuclear quantum effects

Wahiduzzaman M, Walther CFJ, Heine T (2014)

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Publication Type: Journal article

Publication year: 2014

Journal

Book Volume: 141

Article Number: 064708

Journal Issue: 6

DOI: 10.1063/1.4892670

Abstract

The role of nuclear quantum effects on the adsorption of molecular hydrogen in metal-organic frameworks (MOFs) has been investigated on grounds of Grand-Canonical Quantized Liquid Density-Functional Theory (GC-QLDFT) calculations. For this purpose, we have carefully validated classical H 2-host interaction potentials that are obtained by fitting Born-Oppenheimer ab initio reference data. The hydrogen adsorption has first been assessed classically using Liquid Density-Functional Theory and the Grand-Canonical Monte Carlo methods. The results have been compared against the semi-classical treatment of quantum effects by applying the Feynman-Hibbs correction to the Born-Oppenheimer-derived potentials, and by explicit treatment within the GC-QLDFT. The results are compared with experimental data and indicate pronounced quantum and possibly many-particle effects. After validation calculations have been carried out for IRMOF-1 (MOF-5), GC-QLDFT is applied to study the adsorption of H2 in a series of MOFs, including IRMOF-4, -6, -8, -9, -10, -12, -14, -16, -18, and MOF-177. Finally, we discuss the evolution of the H2 quantum fluid with increasing pressure and lowering temperature. © 2014 AIP Publishing LLC.

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How to cite

APA:

Wahiduzzaman, M., Walther, C.F.J., & Heine, T. (2014). Hydrogen adsorption in metal-organic frameworks: The role of nuclear quantum effects. Journal of Chemical Physics, 141(6). https://doi.org/10.1063/1.4892670

MLA:

Wahiduzzaman, Mohammad, Christian F. J. Walther, and Thomas Heine. "Hydrogen adsorption in metal-organic frameworks: The role of nuclear quantum effects." Journal of Chemical Physics 141.6 (2014).

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