Hydrogen storage capacity of Ti substitution-doped pyracylene: Density functional theory investigations
✍ Scribed by Sen Zhang; Xian-Zhen Meng; Li–Li Yu; Qi Dong; Wei Quan Tian
- Publisher
- Elsevier Science
- Year
- 2011
- Tongue
- English
- Weight
- 588 KB
- Volume
- 36
- Category
- Article
- ISSN
- 0360-3199
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✦ Synopsis
As candidates for hydrogen storage materials, Ti-doped pyracylenes, with a carbon atom replaced with a Ti atom, have been studied with density functional theory based method.
Ti-doped pyracylene III with the Ti atom lying on a pentagon is the most stable isomer with substitutional energy of 4.73 eV/mol. Up to three H 2 molecules can be adsorbed on to the Ti atom through charge transfer and partially chemisorptions due to the partially filled d orbitals and positive charges on Ti. Totally seven H 2 molecules can be adsorbed on Tidoped pyracylenes with mixture of chemo-and physisorption. Charge polarization induced electrostatic attraction is one of the major driving forces for physisorption.