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-DelRío, A.
A1 Cabria, I.
AB Materials capable of effectively storing H2 and CH4 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 H2 and CH4 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.
SN 0929-5607
YR 2025
FD 2025-07-14
LK https://uvadoc.uva.es/handle/10324/81193
UL https://uvadoc.uva.es/handle/10324/81193
LA eng
NO Adsorption 31, 90 (2025)
DS UVaDOC
RD 09-ene-2026