Title

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

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