Du A J, Smith Sean C, Yao X D, Lu G Q
Centre for Computational Molecular Science, Chemistry Building #68, The University of Queensland, QLD 4072, Brisbane, Australia.
J Phys Chem B. 2005 Sep 29;109(38):18037-41. doi: 10.1021/jp052804c.
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.
在本文中，通过从头算密度泛函理论（DFT）计算研究了氢在纯Mg(0001)表面以及掺钛Mg(0001)表面上的解离化学吸附。计算得到氢分子在纯Mg(0001)表面上的解离势垒（1.05电子伏特）与其他可比理论研究结果吻合良好。对于掺钛的Mg(0001)表面，由于氢分子轨道与钛的d金属态之间的强相互作用，活化势垒降至0.103电子伏特。这可以解释当过渡金属引入镁材料时，实验观察到的氢吸收动力学的改善。
