The role of Ti as a catalyst for the dissociation of hydrogen on a Mg(0001) surface |
| |
Authors: | Du A J Smith Sean C Yao X D Lu G Q |
| |
Institution: | Centre for Computational Molecular Science, Chemistry Building #68, The University of Queensland, QLD 4072, Brisbane, Australia. |
| |
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. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|