Prediction of Materials for Hydrogen Storage: Quantum Chemical Methods and Materials Modeling are Indispensable Tools
نویسنده
چکیده
The basic understanding of hydrogen molecular interaction with the solid surface is one of the important criterions to design the hydrogen storage materials. Such understanding at the molecular scale can only be achieved by employing appropriate electronic structure methods. Accordingly, the present article reports the theoretical work carried out in our laboratory for designing the hydrogen storage materials. In particular, we demonstrate the theoretical prediction and design of the materials for hydrogen storage using some of the elegant chemical concepts:(a) Ion-Molecule interaction mediated hydrogen adsorption (b) Aromaticity induced hydrogen adsorption (c) Nanoscale curvature induced hydrogen adsorption. The suitability of these complexes for developing fullerene-based hydrogen storage materials is discussed along with the experimental reports.
منابع مشابه
Mechanochemical synthesis of hydrogen storage materials
0079-6425/$ see front matter 2012 Elsevier Lt http://dx.doi.org/10.1016/j.pmatsci.2012.07.001 ⇑ Corresponding author. Tel.: +33 1 49 78 12 25 E-mail address: [email protected] (F. Cueva New synthesis methods are of utmost importance for most materials science research fields. The present review focuses on mechanochemical synthesis methods for solid hydrogen storage. We anticipate that the ge...
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