Strong influence of the H2 binding energy on the Maxwell–Stefan diffusivity in NU-100, UiO-68 and IRMOF-16

Colón, Yamil J. ; Krishna, Rajamani ; Snurr, Randall Q. (2014) Strong influence of the H2 binding energy on the Maxwell–Stefan diffusivity in NU-100, UiO-68 and IRMOF-16 Microporous and Mesoporous Materials, 185 . pp. 190-196. ISSN 1387-1811

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Official URL: http://www.sciencedirect.com/science/article/pii/S...

Related URL: http://dx.doi.org/10.1016/j.micromeso.2013.10.031

Abstract

Molecular dynamics simulations of H2 at 243 K in NU-100, UiO-68 and IRMOF-16 with zero, one, three and six Mg alkoxide functional groups per linker were performed, revealing interesting behavior of the Maxwell-Stefan (M-S) diffusivity in these systems. A strong relationship between the isosteric heat of adsorption and the M-S diffusivity was found, with the M-S diffusivity decreasing exponentially with increasing heat of adsorption. The insights obtained may be valuable for future studies of diffusion and gas storage in nanoporous materials with strongly interacting functional groups.

Item Type:Article
Source:Copyright of this article belongs to Elsevier Science.
Keywords:Diffusion; Heat Of Adsorption; Metal-Organic Frameworks; Hydrogen; Loading Dependence
ID Code:111782
Deposited On:26 Sep 2017 12:50
Last Modified:26 Sep 2017 12:50

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