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- W4362720334 abstract "An ab initio study is investigated to study the effects of transition metals and vacancies on the thermodynamic characteristics of magnesium hydride (MgH2) and compare the calculation results in terms of the decomposition temperature and the gravimetric density. The Green's function method is used to perform our calculations. In particular, the magnesium vacancies facilitate faster diffusion of hydrogen atoms within the MgH2 while the transition metals weaken the strong band between hydrogen and magnesium, which both improve the decomposition temperature. The creation of vacancies is more favorable than doping with transition metals in MgH2, with a concentration range of vacancies from 3.3 to 4.6% for practical use. In addition, the vacancies allow increasing the gravimetric density from 7.658 to 8.269 wt%, while using the transition metals reduces the density from 7.658 to 7.064 wt% for Mg1-xCrxH2 and 7.658 to 7.006 wt% for Mg1-xMnxH2." @default.
- W4362720334 created "2023-04-09" @default.
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- W4362720334 date "2023-10-01" @default.
- W4362720334 modified "2023-10-16" @default.
- W4362720334 title "Improvement of decomposition temperature and gravimetric density of MgH2 by transition metals and vacancies: A comparison study" @default.
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- W4362720334 doi "https://doi.org/10.1016/j.ssc.2023.115170" @default.
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