Hydrogen is considered as a clean energy carrier that could be a future replacement for our addiction to fossil fuels. However, in order to have hydrogen economy at its highest efficiency we need to store hydrogen at high volumetric and gravimetric density. There have been many studies launched over the last decade to find the best medium for this purpose, however, because of thermodynamic challenges involved so far such system has not been found. Using the all electron hybrid density functional theory, we have designed a benzene-like-molecule, Ti2B6H6, which can be considered a potential candidate for this purpose. Our results show that the molecule can absorb molecular hydrogen up to ten percent by weight of hydrogen, which exceeds the 2015 US department of energy target. In this seminar talk the concepts and challenges in this field will be discussed, also I will share our novel research at TSU.