Ab initio study of MgH2: Destabilizing effects of selective substitutions by transition metals |
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| Institution: | 1. Holy Spirit University of Kaslik, USEK, P.O. Box 446, Jounieh, Lebanon;2. University of Balamand, Department of Physics, P.O. Box 100, Tripoli, Lebanon;3. CNRS, ICMCB, UPR 9048, F-33600 Pessac, France;4. Université de Bordeaux, ICMCB, UPR 9048, F-33600 Pessac, France;1. Karpenko Physico-Mechanical Institute, NAS of Ukraine, 5 Naukova St., 79601 Lviv, Ukraine;2. Hystorsys AS, P.O. Box 45, Kjeller NO-2027, Norway;3. Institut de Chimie et des Matériaux de Paris Est, CMTR, CNRS and U-PEC, 2-8 rue H. Dunant, 94320 Thiais, France;1. College of Materials Science and Engineering, Nanjing Tech University, 5 Xinmofan Road, Nanjing 210009, PR China;2. Jiangsu Collaborative Innovation Centre for Advanced Inorganic Function Composites, Nanjing Tech University, Nanjing 210009, PR China;1. LMPHE, (URAC), Faculté des Sciences, Université Mohammed V, Morocco;2. Department of Physics, Faculty of Science, Ibb University, Ibb, Yemen;3. Centre National de l''Energie, des Sciences et des Techniques Nucléaires, Rabat, Morocco;4. Institute of Nanomaterials and Nanotechnology, MAScIR, Rabat, Morocco;5. Hassan II Academy of Science and Technology, Rabat, Morocco |
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| Abstract: | The strong ionicity of H within rutile MgH2 is reduced by selective substitution of Mg by T (=Fe, Co, Ni, Pd, Pt) using trirutile super-structure host TMg2H6. These novel model systems, as computed in the quantum mechanical framework of density functional theory, showed a gradual decrease of the charges carried by H down to −0.02e improving the use of MgH2 for applications. |
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| Keywords: | A Intermetallic C Interstitial content D Bonding D Electronic structure calculation |
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