TY - JOUR
T1 - Dehydrogenation reaction for Na-O-H system
T2 - A first-principles study
AU - Zhang, Xin Bo
AU - Shi, Si Qi
AU - Ke, Xue Zhi
AU - Han, Song
AU - Shioyama, Hiroshi
AU - Kuriyama, Nobuhiro
AU - Kobayashi, Tetsuhiko
AU - Xu, Qiang
PY - 2007/9/17
Y1 - 2007/9/17
N2 - The crystal structures, electronic, dielectric, and vibrational properties of NaH, Na2O 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+Na2O, is predicted to take place at 528 K, which is in agreement with the experimental observed value.
AB - The crystal structures, electronic, dielectric, and vibrational properties of NaH, Na2O 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+Na2O, is predicted to take place at 528 K, which is in agreement with the experimental observed value.
KW - Density functional calculations
KW - Hydrogen storage
KW - Quasiharmonic approximation
KW - Thermodynamic property
UR - https://www.scopus.com/pages/publications/34748873951
U2 - 10.1002/cphc.200700403
DO - 10.1002/cphc.200700403
M3 - 文章
AN - SCOPUS:34748873951
SN - 1439-4235
VL - 8
SP - 1979
EP - 1987
JO - ChemPhysChem
JF - ChemPhysChem
IS - 13
ER -