Hydrogen Storage in Novel Li-Doped Corrole Metal-Organic Frameworks

• Published in: Journal of physical chemistry. C 2012-04, Vol.116 (15), p.8359-8363
• Main Authors: Stergiannakos, Taxiarchis, Tylianakis, Emmanuel, Klontzas, Emmanouel, Trikalitis, Pantelis N, Froudakis, George E
• Format: Article
• Language: English
• Subjects: Applied sciences; Chemical and electrochemical properties; Condensed matter: structure, mechanical and thermal properties; Cross-disciplinary physics: materials science; rheology; Energy; Energy. Thermal use of fuels; Equations of state, phase equilibria, and phase transitions; Exact sciences and technology; Materials and auxiliary equipments used in energy engineering; Materials science; Metals. Metallurgy; Other materials; Physics; Solubility, segregation, and mixing; phase separation; Specific materials
• ISSN: 1932-7447; 1932-7455
• DOI: 10.1021/jp210975x

A new metal-organic framework (MOF) has been designed based on a carboxy functionalized corrole ligand acting as a building block. The H2 storage properties of this MOF was examined by applying a multi-scale theoretical technique which combines ab initio calculations and grand canonical Monte Carlo simulations. Ab initio calculations showed that Li doping increases the interaction energy between the hydrogen molecules and the newly proposed Li-doped corrole linker, compared to the undoped one. The value of the interaction energy was found to be 3.58 kcal·mol–1 for the first hydrogen molecule. Li-doped corrole linker can host up to 10 hydrogen molecules in both the convex and the concave side. GCMC atomistic simulations verified that the proposed Li-doped material shows higher adsorption capacities than the nondoped one and this enhancement is more pronounced at low pressures. The newly proposed corrole-MOF can also find applications in the area of gas adsorption and catalysis.