Hydrogen interaction on TM-decorated silicene
Date of Publication
Master of Science in Physics
College of Science
Nelson B. Arboleda, Jr.
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.
Archives, The Learning Commons, 12F Henry Sy Sr. Hall
1 disc ; 4 3/4 inches
Hydrogen-ion concentration--Measurement; Hydrogen; Hydrogen--Analysis
Narido, S. C. (2017). Hydrogen interaction on TM-decorated silicene. Retrieved from https://animorepository.dlsu.edu.ph/etd_masteral/5588