科研之友
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摘要
The crystal structures, electronic, dielectric, and vibrational properties of NaH, Na2O and NaOH are systematically investigated by first-principles calculations and the quasihormonic approximation. The phonon dispersion relations and the phonon density of states of the phases and their thermodynamic functions including the heat capacity, the vibrational enthalpy, and the vibrational entropy are calculated using a direct force-constant method. Based on these results, the dehydrogenation reaction, NaH+ NaOH -> H-2 + Na2O is predicted to take place at 528 K, which is in agreement with the experimental observed value.
