RT info:eu-repo/semantics/article
T1 Grand Canonical Monte Carlo simulations of the Hydrogen and Methane storage capacities of a novel Co-MOF
A1 Granja-DelRío, A.
A1 Cabria, I.
AB The creation of materials capable of efficiently storing hydrogen and methane is crucial, especially for thedevelopment of hydrogen-powered vehicles. Metal-Organic Frameworks (MOFs) have shown great promise inachieving the stringent storage targets set by the Department of Energy (DOE) for hydrogen and methane. Thisresearch uses Grand Canonical Monte Carlo (GCMC) simulations at 77 and 298.15 K and pressures between 0.5and 25 MPa, to explore the gravimetric and volumetric hydrogen and methane storage capacities of the newlysynthesized Co-MOF, named KEZBUQ. The study includes a comparative analysis of selected MOFs with similarmetal compositions, as well as those with analogous density, all assessed at room temperature and moderatepressures, 25 MPa. The findings indicate that KEZBUQ exhibits significant gravimetric and volumetric storagecapacities for both hydrogen and methane, outperforming many of the selected MOFs. In the case of methane,the volumetric and gravimetric storage capacities of KEZBUQ are 0.20 kg/L and 32.26 wt. %, respectively,at 298.15 K and 25 MPa, very close to the DOE targets. These results highlight the potential of KEZBUQto enhance clean energy storage technologies. The findings suggest that this Co-MOF could offer promisingperformance in gas storage applications, particularly for energy storage in vehicular hydrogen tanks. Given thatCo-based MOF has been relatively unexplored for gas adsorption, this study provides a foundation for furtherresearch into their potential for broader industrial applications, including energy storage and environmentalgas capture.
SN 2666-8459
YR 2025
FD 2025-01-28
LK https://uvadoc.uva.es/handle/10324/81192
UL https://uvadoc.uva.es/handle/10324/81192
LA spa
NO Results in Surfaces and Interfaces 18, 100442 (2025)
DS UVaDOC
RD 09-ene-2026