Cited Article: Holt JK. Fast mass transport through sub-2-nanometer carbon nanotubes
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AU Salles, F
Kolokolov, DI
Jobic, H
Maurin, G
Llewellyn, PL
Devic, T
Serre, C
Ferey, G
AF Salles, Fabrice
Kolokolov, Daniil I.
Jobic, Herve
Maurin, Guillaume
Llewellyn, Philip L.
Devic, Thomas
Serre, Christian
Ferey, Gerard
TI Adsorption and Diffusion of H-2 in the MOF Type Systems MIL-47(V) and
MIL-53(Cr): A Combination of Microcalorimetry and QENS Experiments with
Molecular Simulations
SO JOURNAL OF PHYSICAL CHEMISTRY C
LA English
DT Article
ID METAL-ORGANIC FRAMEWORKS; ELASTIC NEUTRON-SCATTERING;
DENSITY-FUNCTIONAL THEORY; WALLED CARBON NANOTUBES; HYDROGEN
ADSORPTION; DYNAMICS SIMULATIONS; GAS-ADSORPTION; CO2 ADSORPTION; LIGHT
GASES; STORAGE
AB Quasi-elastic neutron scattering measurements are combined with
molecular dynamics simulations to determine the self-diffusivity (Ds)
profile of hydrogen in the metal organic framework materials MIL-47(V)
and MIL-53(Cr) (MIL, Materials Institut Lavoisier) as a function of
loading. Experimentally, a sudden increase in Ds for H-2 at low loading
(<= 1 H-2/unit cell) was observed with values at least two orders of
magnitude higher than in zeolites. This unusual behavior has been
denoted as "super-mobility". Here, two different force fields available
in the literature to represent the H-2/H-2 and H-2/MOF framework
interactions have been considered to capture such experimental findings
via molecular dynamics simulations. We have shown that (i) a similar
magnitude of the energetic contribution for the H-2/H-2 and H-2/MOF
framework interactions and (ii) a smoothness of the potential
energy,surfaces are required in order to match the supermobility of H-2
at low loading. The diffusion mechanism at the microscopic scale was
successfully simulated in both materials and described in terms of the
chemical features of the MIL framework, i.e., the presence or absence
of the mu(2) hydroxyl group. It appears that a one-dimensional (1D)
diffusion along the z axis and purely random three-dimensional (3D)
diffusion processes are observed for MIL-53(Cr) and MIL-47(V),
respectively. The adsorption properties were then simulated using the
different force fields initially fitted to the diffusion results and
compared to manometry measurements. Finally, the comparison of
diffusion and adsorption results for the different force fields leads
us to choose the best compromise to describe both dynamic and
thermodynamic properties.
C1 [Salles, Fabrice; Maurin, Guillaume] ENSCM, CNRS, Inst Charles Gerhardt Montpellier, UMR 5253,UM2, F-34095 Montpellier 05, France.
[Kolokolov, Daniil I.; Jobic, Herve] Univ Lyon 1, Inst Rech Catalyse & Environm Lyon, IRCELYON, CNRS,UMR 5256, F-69626 Villeurbanne, France.
[Llewellyn, Philip L.] Univ Aix Marseille 1, CNRS, UMR 6264, Lab Chim Prov,Ctr St Jerome, F-13397 Marseille, France.
[Llewellyn, Philip L.] Univ Aix Marseille 2, CNRS, UMR 6264, Lab Chim Prov,Ctr St Jerome, F-13397 Marseille, France.
[Llewellyn, Philip L.] Univ Aix Marseille 3, CNRS, UMR 6264, Lab Chim Prov,Ctr St Jerome, F-13397 Marseille, France.
[Devic, Thomas; Serre, Christian; Ferey, Gerard] Univ Versailles St Quentin En Yvelines, CNRS, Inst Lavoisier, UMR 8180, F-78035 Versailles, France.
RP Jobic, H, Univ Lyon 1, Inst Rech Catalyse & Environm Lyon, IRCELYON,
CNRS,UMR 5256, 2 Av A Einstein, F-69626 Villeurbanne, France.
EM herve.jobic@ircelyon.univ-lyon1.fr
gmaurin@lpmc.univ-montp2.fr
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NR 74
TC 0
PU AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1932-7447
DI 10.1021/jp811190g
PD MAY 7
VL 113
IS 18
BP 7802
EP 7812
SC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science,
Multidisciplinary
GA 440GA
UT ISI:000265687600050
ER
EF
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