Effect of metal alkoxide functionalization on hydrogen mobility in metal-organic frameworks

Yamil J. Colón; Stephen K. Brand; Randall Q. Snurr

doi:10.1016/j.cplett.2013.05.021

Effect of metal alkoxide functionalization on hydrogen mobility in metal-organic frameworks

Yamil J. Colón, Stephen K. Brand, Randall Q. Snurr^*

^*Corresponding author for this work

Chemical and Biological Engineering

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

8 Scopus citations

Abstract

Equilibrium molecular dynamics simulations were performed to calculate self, corrected, and transport diffusivities of H₂ in the metal-organic frameworks NU-100 and UiO-68 with varying numbers of Mg alkoxide functionalizations per organic linker at 243 K. Preferred hydrogen siting locations, as well as H₂-H₂ radial distribution functions were calculated. Increasing functionalization leads to a decrease in the diffusivity values, especially at low hydrogen loadings. Although the functionalization effects on the mobility of hydrogen molecules are appreciable, diffusivity values are still large in all cases.

Original language	English (US)
Pages (from-to)	76-81
Number of pages	6
Journal	Chemical Physics Letters
Volume	577
DOIs	https://doi.org/10.1016/j.cplett.2013.05.021
State	Published - Jul 9 2013

Funding

This material is based upon work supported by the National Science Foundation Graduate Research Fellowship under Grant No. DGE-0824162 . This work was funded by the Department of Energy’s Office of Energy Efficiency and Renewable Energy , Fuel Cell Technologies Program under grant number DE-FC36-08G018137 .

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Effect of metal alkoxide functionalization on hydrogen mobility in metal-organic frameworks",

abstract = "Equilibrium molecular dynamics simulations were performed to calculate self, corrected, and transport diffusivities of H2 in the metal-organic frameworks NU-100 and UiO-68 with varying numbers of Mg alkoxide functionalizations per organic linker at 243 K. Preferred hydrogen siting locations, as well as H2-H2 radial distribution functions were calculated. Increasing functionalization leads to a decrease in the diffusivity values, especially at low hydrogen loadings. Although the functionalization effects on the mobility of hydrogen molecules are appreciable, diffusivity values are still large in all cases.",

author = "Col{\'o}n, {Yamil J.} and Brand, {Stephen K.} and Snurr, {Randall Q.}",

note = "Funding Information: This material is based upon work supported by the National Science Foundation Graduate Research Fellowship under Grant No. DGE-0824162 . Funding Information: This work was funded by the Department of Energy{\textquoteright}s Office of Energy Efficiency and Renewable Energy , Fuel Cell Technologies Program under grant number DE-FC36-08G018137 . ",

year = "2013",

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day = "9",

doi = "10.1016/j.cplett.2013.05.021",

language = "English (US)",

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T1 - Effect of metal alkoxide functionalization on hydrogen mobility in metal-organic frameworks

AU - Colón, Yamil J.

AU - Brand, Stephen K.

AU - Snurr, Randall Q.

N1 - Funding Information: This material is based upon work supported by the National Science Foundation Graduate Research Fellowship under Grant No. DGE-0824162 . Funding Information: This work was funded by the Department of Energy’s Office of Energy Efficiency and Renewable Energy , Fuel Cell Technologies Program under grant number DE-FC36-08G018137 .

PY - 2013/7/9

Y1 - 2013/7/9

N2 - Equilibrium molecular dynamics simulations were performed to calculate self, corrected, and transport diffusivities of H2 in the metal-organic frameworks NU-100 and UiO-68 with varying numbers of Mg alkoxide functionalizations per organic linker at 243 K. Preferred hydrogen siting locations, as well as H2-H2 radial distribution functions were calculated. Increasing functionalization leads to a decrease in the diffusivity values, especially at low hydrogen loadings. Although the functionalization effects on the mobility of hydrogen molecules are appreciable, diffusivity values are still large in all cases.

AB - Equilibrium molecular dynamics simulations were performed to calculate self, corrected, and transport diffusivities of H2 in the metal-organic frameworks NU-100 and UiO-68 with varying numbers of Mg alkoxide functionalizations per organic linker at 243 K. Preferred hydrogen siting locations, as well as H2-H2 radial distribution functions were calculated. Increasing functionalization leads to a decrease in the diffusivity values, especially at low hydrogen loadings. Although the functionalization effects on the mobility of hydrogen molecules are appreciable, diffusivity values are still large in all cases.

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Effect of metal alkoxide functionalization on hydrogen mobility in metal-organic frameworks

Abstract

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