Hydrogen interaction on TM-decorated silicene
First principles density functional theory calculations were performed to investigate the interaction of hydrogen molecules on Pt and Ni-decorated silicene. Results show that Ni-decorated silicene has higher initial hydrogen binding energy than Pt-decorated silicene, resulting to higher capacity for...
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| Format: | text |
| Language: | English |
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Animo Repository
2017
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| Online Access: | https://animorepository.dlsu.edu.ph/etd_masteral/5588 |
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| Institution: | De La Salle University |
| Language: | English |
| Summary: | First principles density functional theory calculations were performed to investigate the interaction of hydrogen molecules on Pt and Ni-decorated silicene. Results show that Ni-decorated silicene has higher initial hydrogen binding energy than Pt-decorated silicene, resulting to higher capacity for molecular hydrogen adsorption. The adsorption of hydrogen molecule for pristine metal-decorated silicene is via Kubas interaction, as evidenced by the hybridization of the hydrogen s states and metal adatom d states, electron poor regions around hydrogen molecule, and elongated bond length of hydrogen molecule (0.82-0.85Å). Succeeding hydrogen molecules are aligned towards the metal adatom, which suggests that interaction is physisorption via weak polarization along the hydrogen molecule axis. |
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