Dehydrogenation Reaction for NaOH System: A First-Principles Study (pages 1979–1987)
Xin-Bo Zhang, Si-Qi Shi, Xue-Zhi Ke, Song Han, Hiroshi Shioyama, Nobuhiro Kuriyama, Tetsuhiko Kobayashi and Qiang Xu
Article first published online: 17 AUG 2007 | DOI: 10.1002/cphc.200700403
Calculation on target: First principle calculations of the crystal structures, electronic, dielectric and vibrational properties of NaH, Na2O and NaOH are reported. The obtained computational results predict that the dehydrogenation reaction, NaH+NaOHH2+Na2O, takes place at 528 K, which is in agreement with the experimentally observed value (see figure).