RT info:eu-repo/semantics/article
T1 Analyzing the gas storage capacities of NU-2100 MOF via GCMC simulations: a material with remarkable hydrogen volumetric storage attributes
A1 Granja del Río, Alejandra
A1 Cabria Álvaro, Iván
K1 Estructuras metalorgánicas
K1 Gran Canonical Monte Carlo
K1 Almacenamiento de metano
K1 Almacenamiento de hidrógeno
K1 MOF basadas en Cu(I)
AB Materials capable of effectively storing  and  are essential for the enhancement of hydrogen and methane-based transportation. Metal-Organic Frameworks (MOFs) are strong contenders for meeting the gas storage targets of the Department of Energy (DOE). Many Cu(I)-based MOFs degrade in air and moisture. NU-2100, a newly developed Cu(I)-based MOF, shows air stability. The total and usable  and  storage capacities of NU-2100 at 298.15 K and 0.5–35 MPa are calculated and analyzed by means of Grand Canonical Monte Carlo (GCMC) studies. A comparative assessment is performed, including MOFs with similar metal compositions, pore size, density and porosity at 298.15 K and 25 MPa. The findings demonstrate that NU-2100 exhibits storage capacities that match or outperform the MOFs included in this investigation. The origin of these higher capacities is that the molecules interact with the atoms of NU-2100 in wider regions or pores than in the other MOFs. The autonomy range of a hydrogen and a methane vehicle containing NU-2100 are also calculated. A hydrogen or a methane vehicle storing the gas on this new material would reach the same autonomy as a vehicle storing the gas by compression, using a larger tank volume and lower pressures.
PB Springer Nature
SN 0929-5607
YR 2025
FD 2025
LK https://uvadoc.uva.es/handle/10324/78988
UL https://uvadoc.uva.es/handle/10324/78988
LA eng
NO Adsorption, 2025, vol. 31, n. 90, p. 1-22.
NO Producción Científica
DS UVaDOC
RD 25-oct-2025