Tricycloquinazoline-based monolayer conjugated metal–organic frameworks as promising hydrogen storage media: A theoretical investigation

• Published in: Green energy & environment Vol. 10; no. 6; pp. 1326 - 1336
• Main Authors: Meng, Zhaoshun, Li, Qingyu, Sun, Huilin, Wang, Yunhui, Li, Xing'ao
• Format: Journal Article
• Language: English
• Published: Henan Elsevier B.V 01.06.2025; KeAi Publishing Communications Ltd; KeAi Communications Co., Ltd
• Subjects: 2D monolayer MOFs; Adsorption; Clean energy; Clean fuels; Density functional theory; Energy; Graphene; Hydrogen; Hydrogen storage; Hydrogen storage materials; Investigations; Ligands; Lithium; Lithium doping; Metal-organic frameworks; Metals; Molecular dynamics; Monolayers; Monte Carlo simulation; Morse potential; Nitrogen; Open metal sites; Porous materials; Simulation; Sustainable energy; Theoretical investigation; United States > US; Open metal sites; Hydrogen storage; 2D monolayer MOFs; Lithium doping; Theoretical investigation

The pursuit of sustainable energy has driven a significant interest in hydrogen (H2) as a clean fuel alternative. A critical challenge is the efficient storage of H2, which this study addresses by examining the potential of tricycloquinazoline-based monolayer metal–organic frameworks (MMOFs with the...