Hydrogen interaction on TM-decorated silicene
Date of Publication
2017
Document Type
Master's Thesis
Degree Name
Master of Science in Physics
College
College of Science
Department/Unit
Physics
Thesis Adviser
Nelson B. Arboleda, Jr.
Abstract/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.
Abstract Format
html
Language
English
Format
Electronic
Accession Number
CDTG007264A
Shelf Location
Archives, The Learning Commons, 12F Henry Sy Sr. Hall
Physical Description
1 disc ; 4 3/4 inches
Keywords
Hydrogen-ion concentration--Measurement; Hydrogen; Hydrogen--Analysis
Recommended Citation
Narido, S. C. (2017). Hydrogen interaction on TM-decorated silicene. Retrieved from https://animorepository.dlsu.edu.ph/etd_masteral/5588