Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1277813 | International Journal of Hydrogen Energy | 2011 | 10 Pages |
Abstract
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 H2 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 H2 molecules can be adsorbed on Ti-doped pyracylenes with mixture of chemo- and physisorption. Charge polarization induced electrostatic attraction is one of the major driving forces for physisorption.
Related Topics
Physical Sciences and Engineering
Chemistry
Electrochemistry
Authors
Sen Zhang, Xian-Zhen Meng, Li–Li Yu, Qi Dong, Wei Quan Tian,