Hydrogen interaction on TM-decorated silicene

• Main Author: Narido, Shaira Jehsarine C.
• Format: text
• Language: English
• Published: Animo Repository 2017
• Subjects: Hydrogen-ion concentration > Measurement; Hydrogen; Hydrogen > Analysis
• Online Access: https://animorepository.dlsu.edu.ph/etd_masteral/5588
• Institution: De La Salle University

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.