RT info:eu-repo/semantics/article
T1 Hydrogen storage in novel Zn(II) and Cd(II) MRT MOFs: A study using grand canonical Monte Carlo simulations
A1 Granja-DelRío, A.
A1 Salces, A.
A1 Cabria, I.
AB The development of advanced hydrogen storage materials isessential for the adoption of hydrogen-powered vehicles as asustainable alternative to fossil fuels. Metal–organicframeworks (MOFs) have emerged as promising candidatesfor meeting the Department Of Energy (DOE) storage targets.This study employs grand canonical Monte Carlo simulationsto evaluate the usable gravimetric and volumetric storagecapacities of hydrogen in newly synthesized Zn- or Cd-basedMRT (Moldova Research Team) MOFs. These results aresystematically compared to those of carefully selected MOFsthat share either similar metal compositions or analogous porestructures and densities. Among the four MRT MOFsexamined, MRT2 and MRT4 stand out as the most promising,exhibiting remarkable hydrogen storage capacities at ambientand low temperature and moderate pressures (25–35 MPa).In particular, the total volumetric and gravimetric storagecapacities of MRT2 and MRT4 exceed the DOE targets at77 K and ∼5 MPa. Their hydrogen storage performance atroom temperature proves highly competitive when assessedagainst MOFs with comparable metal compositions orporosity-density characteristics. The autonomy range of ahydrogen vehicle using MRT2 or MRT4 has been assessed,revealing that it can match that of a compressed hydrogensystem while operating at lower pressures, but requiring alarger tank volume.
SN 0021-9606
YR 2025
FD 2025-08-21
LK https://uvadoc.uva.es/handle/10324/81194
UL https://uvadoc.uva.es/handle/10324/81194
LA eng
NO J. Chem. Phys. 163, 074707 (2025)
DS UVaDOC
RD 09-ene-2026