Enhanced hydrogen storage properties and mechanisms of magnesium hydride modified by transition metal dissolved magnesium oxides |
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| Authors: | J. Zhang S. Yan L.P. Yu X.J. Zhou T. Zhou P. Peng |
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| Affiliation: | 1. Hunan Provincial Key Laboratory of Intelligent Manufacturing Technology for High-performance Mechanical Equipment, Changsha University of Science and Technology, Changsha 410114, China;2. School of Chemistry and Biological Engineering, Changsha University of Science and Technology, Changsha 410114, China;3. College of Materials Science and Engineering, Chongqing University of Technology, Chongqing, 400054, China;4. College of Materials Science and Engineering, Hunan University, Changsha 410082, China |
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| Abstract: | Magnesium hydride (MgH2) is a promising on-board hydrogen storage material due to its high capacity, low cost and abundant Mg resources. Nevertheless, the practical application of MgH2 is hindered by its poor dehydrogenation ability and cycling stability. Herein, the influences and mechanisms of thin pristine magnesium oxide (MgO) and transition metals (TM) dissolved Mg(TM)O layers (TM = Ti, V, Nb, Fe, Co, Ni) on hydrogen desorption and reversible cycling properties of MgH2 were investigated using first-principles calculations method. The results demonstrate that either thin pristine MgO or Mg(TM)O layer weakens the Mg | |
| Keywords: | Magnesium hydride Magnesium oxide Hydrogen storage properties First-principles calculations Electronic structure |
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