Interplay of Linker Functionalization and Hydrogen Adsorption in the Metal–Organic Framework MIL-101

Szilagyi, Petra; Weinrauch, I.; Oh, H.; Hirscher, M.; Juan-Alcaniz, J.; Serra-Crespo, P.; Trzesniewski, B.; Geerlings, H.; Gascon, J.; Grzech, A.; van de Krol, R.; Geerlings, H.

doi:10.1021/jp5050628

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Authors

Szilagyi, Petra

Weinrauch, I.

Oh, H.

Hirscher, M.

Juan-Alcaniz, J.

Serra-Crespo, P.

Trzesniewski, B.

Geerlings, H.

Gascon, J.

Grzech, A.

van de Krol, R.

Geerlings, H.

Date

2014

Type

Journal Article

Metadata

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Citation

Szilagyi, P. and Weinrauch, I. and Oh, H. and Hirscher, M. and Juan-Alcaniz, J. and Serra-Crespo, P. and Trzesniewski, B. et al. 2014. Interplay of Linker Functionalization and Hydrogen Adsorption in the Metal–Organic Framework MIL-101. Journal of Physical Chemistry C. 118: pp. 19572-19579.

Source Title

Journal of Physical Chemistry C

DOI

10.1021/jp5050628

ISSN

1932-7447

School

Department of Imaging and Applied Physics

URI

http://hdl.handle.net/20.500.11937/7666

Collection

Curtin Research Publications

Abstract

Functionalization of metal–organic frameworks results in higher hydrogen uptakes owing to stronger hydrogen–host interactions. However, it has not been studied whether a given functional group acts on existing adsorption sites (linker or metal) or introduces new ones. In this work, the effect of two types of functional groups on MIL-101 (Cr) is analyzed. Thermal-desorption spectroscopy reveals that the -Br ligand increases the secondary building unit’s hydrogen affinity, while the -NH2 functional group introduces new hydrogen adsorption sites. In addition, a subsequent introduction of -Br and -NH2 ligands on the linker results in the highest hydrogen-store interaction energy on the cationic nodes. The latter is attributed to a push-and-pull effect of the linkers.