TY - JOUR
T1 - Hydrogen and methane storage in ultrahigh surface area Metal-Organic Frameworks
AU - Ding, Lifeng
AU - Yazaydin, A. Ozgur
N1 - Funding Information:
The authors acknowledge financial support from EC Marie-Curie International Reintegration Grant ( 2010-277124 ), computational resources from UK National Supercomputing Service (HECToR) and from Center for Nanoscale Materials at Argonne National Laboratory (Carbon) . Use of the Center for Nanoscale Materials was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences , under Contract No. DE-AC02-06CH11357 .
PY - 2013
Y1 - 2013
N2 - In this work we computationally studied eight Metal-Organic Frameworks (MOFs) which showed or is expected to have ultrahigh surface areas (NU-100, NU-108, NU-109, NU-110, MOF-180, MOF-200, MOF-210 and MOF-399). Successful activation for some of these MOFs have not been possible since their synthesis, and for most of them experimental surface area, pore volume and hydrogen and methane adsorption data do not exist. Geometric surface areas and pore volumes of these eight MOFs were calculated, and in order to assess their hydrogen and methane storage capacities adsorption isotherms were computed using grand canonical Monte Carlo simulations. Our results reveal that if it can be successfully activated MOF-399 will have the highest gravimetric surface area and pore volume (exceeding 7100 m2/g and 7.55 cm3/g) among all MOFs synthesized until now. Thanks to its substantially large pore volume MOF-399 is predicted to store much more hydrogen and methane in gravimetric terms compared to other ultrahigh surface area MOFs.
AB - In this work we computationally studied eight Metal-Organic Frameworks (MOFs) which showed or is expected to have ultrahigh surface areas (NU-100, NU-108, NU-109, NU-110, MOF-180, MOF-200, MOF-210 and MOF-399). Successful activation for some of these MOFs have not been possible since their synthesis, and for most of them experimental surface area, pore volume and hydrogen and methane adsorption data do not exist. Geometric surface areas and pore volumes of these eight MOFs were calculated, and in order to assess their hydrogen and methane storage capacities adsorption isotherms were computed using grand canonical Monte Carlo simulations. Our results reveal that if it can be successfully activated MOF-399 will have the highest gravimetric surface area and pore volume (exceeding 7100 m2/g and 7.55 cm3/g) among all MOFs synthesized until now. Thanks to its substantially large pore volume MOF-399 is predicted to store much more hydrogen and methane in gravimetric terms compared to other ultrahigh surface area MOFs.
KW - Gas storage
KW - Metal-organic frameworks
KW - Molecular simulations
KW - Surface area
UR - https://www.scopus.com/pages/publications/84884537114
U2 - 10.1016/j.micromeso.2013.08.048
DO - 10.1016/j.micromeso.2013.08.048
M3 - Article
AN - SCOPUS:84884537114
SN - 1387-1811
VL - 182
SP - 185
EP - 190
JO - Microporous and Mesoporous Materials
JF - Microporous and Mesoporous Materials
ER -