Adsorption and dissociation of hydrogen molecules on bare and functionalized carbon nanotubes

By S. Dag, Y. Ozturk, S. Ciraci, T. Yildirim. 2005

247 citations recorded by the source corpus.

Interaction between hydrogen molecules and bare as well as functionalized single-wall carbon nanotubes SWNT is investigated using first-principles plane wave method. It is found that the binding energy of the H2 physisorbed on the outer surface of the bare SWNT is very weak, and cannot be enhanced significantly either by increasing the curvature of the surface through radial deformation, or by the coadsorption of a Li atom that makes the semiconducting tube metallic. Although the bonding is strengthened upon adsorption directly to the Li atom, its nature continues to be physisorption. However, the character of the bonding changes dramatically when SWNT is functionalized by the adsorption of a Pt atom. A single H2 is chemisorbed to the Pt atom on the SWNT either dissociatively or molecularly. The dissociative adsorption is favorable energetically and is followed by the weakening of the Pt-SWNT bond. Out of two adsorbed H2, the first one can be adsorbed dissociatively and the second one is chemisorbed molecularly. The nature of bonding is a very weak physisorption for the third adsorbed H2. Palladium also promotes the chemisorption of H2 with relatively smaller binding energy. Present results reveal the important effect of transition metal atom adsorbed on SWNT and these results advance our understanding of the molecular and dissociative adsorption of hydrogen for efficient hydrogen storage.

Subfields: Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/762cdc1950baeb224fb6d924ce4ed802f0bcf7f6

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In Materials Chemistry

1. John Tze-Wei Yeow
2. E. Beheshti
3. N. Gupta
4. Yun Wang
5. S. Sharma
6. Alireza Nojeh
7. Peyman Servati
8. S. Gupta

Citations in the corpus

• Carbon nanotubes: synthesis, properties and engineering applications (2019, background): “Bare CNT does not show appreciable sensitivity to H2 due to the weak binding energy of hydrogen to the surfaces of CNT [157].”
• A Review of Carbon Nanotubes-Based Gas Sensors (2009, background): “Although CNTs have been proved to be a good gas sensing material, pure CNTs show no response to H2 due to the week binding energy [73].”
• A first-principles study of calcium-decorated, boron-doped graphene for high capacity hydrogen storage (2011, background): “Although alkali atoms can be coated uniformly, the binding sites for these systems are too weak and the nature of the bonding remains physisorption [20].”