Date of Award
5-27-2014
Document Type
Thesis
Degree Name
Master of Science (MS)
Department
Chemistry
First Advisor
Jerry Darsey
Abstract
Until recently, the only pathway for H2 adsorption onto conventional magnesium thin films was the [001] surface. With the discovery of Mg nanoblade/nanotree fabrication, there are now multiple surfaces for adsorption. A keen understanding of each surface's hydrogen adsorption kinetics is a key part of deciding if these surfaces present a more attractive hydrogen storage material than conventional thin films. This study focused on the use of ab-initio methods to compare the adsorption of H2 molecules onto the [001], [100], and [110] surfaces as well as an analysis of hybrid functionals and their advantages over traditional functionals for minimum energy pathway calculations.
Recommended Citation
Armstrong, Thomas F., "Ab-Initio Study of H2 Adsorption Upon the 001, 110, and 100 Surface of Magnesium" (2014). Theses and Dissertations. 490.
https://research.ualr.edu/etd/490
