Molecular and dissociative adsorption of multiple hydrogen molecules on transition metal decorated C 60
By T. Yildirim, J. Íñiguez, S. Ciraci. 2005
232 citations recorded by the source corpus.
Recently we have predicted Phys. Rev. Lett. 94, 175501 2005 that Ti-decorated carbon nanotubes can adsorb up to 8-wt. % hydrogen at ambient conditions. Here we show that a similar phenomenon occurs in light transition-metal decorated C60. While Sc and Ti prefer the hexagon H sites with a binding energy of 2.1 eV, V and Cr prefer double-bond D sites with binding energies of 1.3 and 0.8 eV, respectively. Heavier metals such as Mn, Fe, and Co do not bond on C60. Once the metals are adsorbed on C60, each can bind up to four hydrogen molecules with an average binding energy of 0.3– 0.5 eV/ H2. At high metal coverage, we show that aC 60 can accommodate six D-site and eight H-site metals, which can adsorb up to 56 H2 molecules, corresponding to 7.5 wt. %.
Subfields: Materials Chemistry, Organic Chemistry
View Paper: https://www.semanticscholar.org/paper/41c5f611d78baa7144e5e7963d8d02451ecae374
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In Organic Chemistry
Citations in the corpus
- Functionalized graphene materials for hydrogen storage (2020, background): “[82] Yildirim T, Íñiguez J, Ciraci S (2005) Molecular and dis-”
- Hydrogen storage in carbon materials—A review (2019, background): “Yildirim et al.87 have reported a theoretical hydrogen storage capacity of approximately 8 wt % with titanium and scandium with 0.3 to 0.5 eV binding energy.”