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- W2605772242 abstract "Quadrupolar parameters of nuclei can be used as a tool to understand the electronic structure of the compounds. Magnesium hydride (MgH2) is a potential hydrogen storage material due to its outstanding hydrogen capacity, however, its high thermodynamic stability is unfavorable for dehydrogenation processes. Understanding the bonding nature of Mg and H is essential for improving its dehydrogenation performance. In this work the charge density distribution in MgH2 is studied. For this purpose, using calculated NQCCs of hydrogen atoms, the electronic structure of α�MgH 2 with several high pressure forms of MgH2 were com� pared. The results show that in the high pressure phases (β, γ, and δ) some hydrogens have very small NQCC and therefore these hydrogens form weaker bond with Mg. In other words, easier condition for dehydrogena� tion in pressureinduced forms is expected. The electric field gradient (EFG) at the site of quadrupolar nuclei were calculated to obtain NQCC parameters using Gaussian 03 at B3LYP/6�31G level of theory. The selected level and basis set give the rather acceptable qualitative NQCCs of hydrogen atoms." @default.
- W2605772242 created "2017-04-28" @default.
- W2605772242 creator A5088167334 @default.
- W2605772242 date "2014-01-01" @default.
- W2605772242 modified "2023-09-23" @default.
- W2605772242 title "A Theoretical Study of MgH 2 Ambient and HighPressure Phases Using NQCC Parameters 1" @default.
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- W2605772242 hasPublicationYear "2014" @default.
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