title: Dehydrogenation reaction for Na-O-H system: a first-principles study.
abstract: The crystal structures, electronic, dielectric, and vibrational properties of NaH, Na(2)O and NaOH are systematically investigated by first-principles calculations and the quasiharmonic 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)+Na(2)O, is predicted to take place at 528 K, which is in agreement with the experimental observed value.
authors: National Institute of Advanced Industrial Science and Technology (AIST), Ikeda, Osaka, Japan.
authors: Xin-Bo
authors: XB
authors: Zhang
authors: Si-Qi
authors: SQ
authors: Shi
authors: Xue-Zhi
authors: XZ
authors: Ke
authors: Song
authors: S
authors: Han
authors: Hiroshi
authors: H
authors: Shioyama
authors: Nobuhiro
authors: N
authors: Kuriyama
authors: Tetsuhiko
authors: T
authors: Kobayashi
authors: Qiang
authors: Q
authors: Xu