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Number of attached H 2 , binding energy, distances in Li 12 B 12 C 48 hetero-fullerene x E b R H2 R Li-H2 wt % 12 0.172 0.761 1.990 3 24 0.147 0.757 2.100 6 36 0.135 0.753 2.200 9
Ca coated C 60 fullerene: Ca 32 C 60 Q. Sun, Q. Wang, P. Jena, and Y. Kawazoe J. Chem. Theo. Computation 5, 374 (2009)
Page 1 and 2: Materials for Hydrogen Storage: Fro
Page 3 and 4: Acknowledgement ‣Nanostructures f
Page 5 and 6: Energy Crisis? It is not a question
Page 7 and 8: “Yes my friends, I believe that w
Page 9 and 10: Advantages in a Hydrogen Economy
Page 11 and 12: The Hydrogen Economy solar automoti
Page 13 and 14: Hydrogen Storage Requirements Trans
Page 15 and 16: Hydrogen storage 2kg of hydrogen (2
Page 17 and 18: Nature of Hydrogen Interaction ‣
Page 19: Nature of Hydrogen Interaction ‣
Page 23 and 24: Nature of Hydrogen Interaction ‣
Page 25 and 26: Lessons from early studies on dihyd
Page 27 and 28: Computational Approach ‣ Density
Page 29 and 30: Ti doped C 60 6.5 wt% 8 wt% Zhao et
Page 32 and 33: E=0.0eV E= + 2.20eV
Page 34 and 35: Interaction between Li 12 C 60 clus
Page 36 and 37: Interaction of H 2 with Li 12 C 60
Page 38 and 39: Why not Li 12 C 60 ? ‣Li atoms do
Page 40 and 41: (a) (b) (c) (a) B doped C 60 , (b)
Page 42 and 43: (a) (b) (c) (d) (a) HOMO, (b) LUMO
Page 47 and 48: R Ca-Ca =3.681 R Ca-C =2.752 R C56
Page 49 and 50: Electronic structure of Ca 32 C 60
Page 51: (a) Geometry and (b) charge differe
Page 57 and 58: Hydrogen Storage in AlN nanostructu
Page 59 and 60: Binding of H 2 on AlN nanocage (a)
Page 61 and 62: Adsorption of a single hydrogen mol
Page 63 and 64: Hydrogen storage in AlN nanotube
Page 65 and 66: Idea: How does a charged metal site
Page 67 and 68: Effect of electric field A single H
Page 69 and 70: Calculated (black points) and fitte
Page 71 and 72: More polarizable substrate the les
Page 73 and 74: 3. graphene sheet Covalent bonding
Page 75 and 76: In applications, following points s
Page 77 and 78: Advantages: 1. Contrary to the loca
Page 80 and 81: Complex Light Metal Hydrides and Ro
Page 82 and 83: Structure of Alanates For more info
Page 84 and 85: Desorption of hydrogen from NaAlH 4
Page 86 and 87: Energy gain in adding a H atom The
Page 88: Conclusions ‣Nano-structures are

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