Hydrogen storage in ordered and disordered phenylene-bridged mesoporous organosilicas

• Published in: International journal of hydrogen energy 2014-02, Vol.39 (5), p.2104-2114
• Main Authors: Kalantzopoulos, G.N., Enotiadis, A., Maccallini, E., Antoniou, M., Dimos, K., Policicchio, A., Klontzas, E., Tylianakis, E., Binas, V., Trikalitis, P.N., Agostino, R.G., Gournis, D., Froudakis, G.E.
• Format: Article
• Language: English
• Subjects: Alternative fuels. Production and utilization; Applied sciences; Benzene; Computer simulation; Energy; Energy value; Exact sciences and technology; Fuels; Grand Canonical Monte Carlo; Hydrogen; Hydrogen storage; Hydrogen-based energy; Molecules per surface unit; Periodic mesoporous organosilica; Specific surface; Surface chemistry; Surfactant length; Walls
• ISSN: 0360-3199; 1879-3487
• DOI: 10.1016/j.ijhydene.2013.11.063

Novel hexagonal Periodic Mesoporous Organosilicas (PMOs) and Disordered Mesoporous Organosilicas (DMOs) were synthesized by hydrolysis of 1,4-bis(trialkoxylsilyl) benzene precursor in alkaline aqueous solutions of different alkyl-trimethyl ammonium cations and evaluated for their hydrogen storage capacity. The PMO materials exhibit regular hexagonal pore arrangement and specific surface area between 640 and 782 m2 g−1 whereas the DMO materials have specific surface area that lies between 650 and 910 m2 g−1. The storage capacity of the materials is discussed in terms of number of molecules per surface unit. The materials exhibit a reversible hydrogen excess surface adsorption capacity up to 2.10 wt% at 6 MPa and 77 K. DFT calculations were performed to define the binding strength of hydrogen with the pore walls indicated an interaction energy value of −0.55 Kcal mol−1, higher than the interaction energy value of hydrogen with a single benzene or a benzene incorporated in the IRMOR-1 walls. Grand Canonical Monte Carlo (GCMC) simulations showed that no hydrogen molecule can be inserted inside the wall structure of the materials. •Ordered and disordered phenylene-bridged mesoporous organosilicas synthesized and structurally characterized.•Hydrogen storage capacity acquired both experimentally and theoretically by DFT and Grand Canonical Monte Carlo simulations.•Hydrogen sorption properties investigated with respect to different surfactants.•The pore size distribution appears to be the predominant factor to decide the sorption behavior of these materials.