title: The role of Ti as a catalyst for the dissociation of hydrogen on a Mg(0001) surface.
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.
authors.affiliation: Centre for Computational Molecular Science, Chemistry Building #68, The University of Queensland, QLD 4072, Brisbane, Australia.
authors.forename: A J
authors.initials: AJ
authors.lastname: Du
authors.forename: Sean C
authors.initials: SC
authors.lastname: Smith
authors.forename: X D
authors.initials: XD
authors.lastname: Yao
authors.forename: G Q
authors.initials: GQ
authors.lastname: Lu