A Barrierless Process from Physisorption to Chemisorption of H2 Molecules on Light-Element-Doped Fullerenes
| Autor: | Bingbing Liu, Hong-Xing Zhang, Mingguang Yao, Mingxing Jin, Shoufu Pan, Zhigang Wang |
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| Rok vydání: | 2007 |
| Předmět: |
Fullerene
Hydrogen bond Chemistry Surfaces Coatings and Films Electronic Optical and Magnetic Materials symbols.namesake Hydrogen storage General Energy Physisorption Computational chemistry Chemical physics Chemisorption symbols Molecule Density functional theory Physical and Theoretical Chemistry van der Waals force |
| Zdroj: | The Journal of Physical Chemistry C. 111:4473-4476 |
| ISSN: | 1932-7455 1932-7447 |
| Popis: | We carried out the first-principle calculation on the basis of density functional theory (DFT) to investigate the effect of introducing C35B to the vicinity of a stable C35B−H2 system. The results indicate that C35B approaching C35B−H2 is an energy barrierless process, during which the H2 molecule has a tendency to dissociate and form a hydrogen bond with C35B. The result could be either a formation of a stable HBC35C34BCH molecule or a C35BH−HBC35 system via van der Waals (vdW) interaction. Both outcomes cause C35B to lose its hydrogen storage ability. We believe our findings are valuable for understanding the physical mechanisms of hydrogen storage using light-element-doped fullerenes. |
| Databáze: | OpenAIRE |
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