The Role of Ti as a Catalyst for the Dissociation of Hydrogen on a Mg(0001) Surface

No Thumbnail Available
File version
Author(s)
Du, AJ
Smith, SC
Yao, XD
Lu, GQ
Griffith University Author(s)
Primary Supervisor
Other Supervisors
Editor(s)
Date
2005
Size
File type(s)
Location
License
Abstract

In this paper, the dissociative chemisorption of hydrogen on both pure and Ti-incorporated Mg(0001) surfaces are studied by ab initio density functional theory (DFT) calculations. The calculated dissociation barrier of hydrogen molecule on a pure Mg(0001) surface (1.05 eV) is in good agreement with comparable theoretical studies. For the Ti-incorporated Mg(0001) surface, the activated barrier decreases to 0.103 eV due to the strong interaction between the molecular orbital of hydrogen and the d metal state of Ti. This could explain the experimentally observed improvement in absorption kinetics of hydrogen when transition metals have been introduced into the magnesium materials.

Journal Title

The Journal of Physical Chemistry B

Conference Title
Book Title
Edition
Volume

109

Issue

38

Thesis Type
Degree Program
School
Publisher link
Patent number
Funder(s)
Grant identifier(s)
Rights Statement
Rights Statement
Item Access Status
Note
Access the data
Related item(s)
Subject

Physical sciences

Chemical sciences

Solid state chemistry

Physical properties of materials

Engineering

Persistent link to this record
Citation
Collections