Improving hydrogen storage capacity of MOF by functionalization of the organic linker with lithium atoms

Emmanouel Klontzas; Andreas Mavrandonakis; Emmanuel Tylianakis; George E. Froudakis

doi:10.1021/nl072941g

Improving hydrogen storage capacity of MOF by functionalization of the organic linker with lithium atoms

Emmanouel Klontzas, Andreas Mavrandonakis, Emmanuel Tylianakis, George E. Froudakis

Research output: Contribution to journal › Article › peer-review

256 Scopus citations

Abstract

A combination of quantum and classical calculations have been performed in order to investigate hydrogen storage in metal-organic frameworks (MOFs) modified by lithium alkoxide groups. Ab initio calculations showed that the interaction energies between the hydrogen molecules and this functional group are up to three times larger compared with unmodified MOF. This trend was verified by grand canonical Monte Carlo (GCMC) simulations in various thermodynamic conditions. The gravimetric capacity of the Li-modified MOFs reached the value of 10 wt % at 77 K and 100 bar, while our results are very promising at room temperature, too, with 4.5 wt %.

Original language	English (US)
Pages (from-to)	1572-1576
Number of pages	5
Journal	Nano letters
Volume	8
Issue number	6
DOIs	https://doi.org/10.1021/nl072941g
State	Published - Jun 2008
Externally published	Yes

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title = "Improving hydrogen storage capacity of MOF by functionalization of the organic linker with lithium atoms",

abstract = "A combination of quantum and classical calculations have been performed in order to investigate hydrogen storage in metal-organic frameworks (MOFs) modified by lithium alkoxide groups. Ab initio calculations showed that the interaction energies between the hydrogen molecules and this functional group are up to three times larger compared with unmodified MOF. This trend was verified by grand canonical Monte Carlo (GCMC) simulations in various thermodynamic conditions. The gravimetric capacity of the Li-modified MOFs reached the value of 10 wt % at 77 K and 100 bar, while our results are very promising at room temperature, too, with 4.5 wt %.",

author = "Emmanouel Klontzas and Andreas Mavrandonakis and Emmanuel Tylianakis and Froudakis, {George E.}",

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AU - Klontzas, Emmanouel

AU - Mavrandonakis, Andreas

AU - Tylianakis, Emmanuel

AU - Froudakis, George E.

PY - 2008/6

Y1 - 2008/6

N2 - A combination of quantum and classical calculations have been performed in order to investigate hydrogen storage in metal-organic frameworks (MOFs) modified by lithium alkoxide groups. Ab initio calculations showed that the interaction energies between the hydrogen molecules and this functional group are up to three times larger compared with unmodified MOF. This trend was verified by grand canonical Monte Carlo (GCMC) simulations in various thermodynamic conditions. The gravimetric capacity of the Li-modified MOFs reached the value of 10 wt % at 77 K and 100 bar, while our results are very promising at room temperature, too, with 4.5 wt %.

AB - A combination of quantum and classical calculations have been performed in order to investigate hydrogen storage in metal-organic frameworks (MOFs) modified by lithium alkoxide groups. Ab initio calculations showed that the interaction energies between the hydrogen molecules and this functional group are up to three times larger compared with unmodified MOF. This trend was verified by grand canonical Monte Carlo (GCMC) simulations in various thermodynamic conditions. The gravimetric capacity of the Li-modified MOFs reached the value of 10 wt % at 77 K and 100 bar, while our results are very promising at room temperature, too, with 4.5 wt %.

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JO - Nano letters

JF - Nano letters

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ER -

Improving hydrogen storage capacity of MOF by functionalization of the organic linker with lithium atoms

Abstract

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