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Adsorption and dissociation of hydrogen molecules on a Pt atom on defective carbon nanotubes
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Image of FIG. 1.
FIG. 1.

The optimized geometries of the Pt atom and the molecule adsorbed on (a) the (5,5) pure CNT, (b) the (5,5) Stone-Wales CNT, and (c) the (5,5) vacancy CNT. The leftmost panels indicate possible adsorption sites of the Pt atom.

Image of FIG. 2.
FIG. 2.

The detailed local geometries and the amount of charge transfers near the Pt atom for (a) -(5,5) pure CNT, (b) -(5,5) SW CNT, and (c) -(5,5) vacancy. (d)–(f) are similar for the (8,0) CNT. The insets indicate the side views of the geometries. The numbers (red in online color) on the atoms represent the amount of charge transfer by Mulliken charge population in unit of . Bond lengths are also shown in the figures and in unit of angstroms.

Image of FIG. 3.
FIG. 3.

The DOS of (a) the (5,5) pure and the -(5,5) pure CNT and (b) the (5,5) vacancy and the -(5,5) vacancy CNT. The LDOS of states of and Pt for , , and orbitals are also shown in the bottom panels.


Generic image for table
Table I.

The binding energies of the Pt atom on the (5,5) pure, the defective CNTs, and the molecule on the Pt-(5,5) pure CNT, and the Pt-(5,5) defective CNT. The bond lengths between H atoms and the angles of H–Pt–H.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Adsorption and dissociation of hydrogen molecules on a Pt atom on defective carbon nanotubes