TY - JOUR
T1 - What's the appropriate precondition for ammine metallic borohydrides to generate pure hydrogen?
AU - Wang, Kun
AU - Liu, Qian
AU - Lang, Xu Qiang
AU - Tang, Kai
AU - Zhang, Jian Guo
N1 - Publisher Copyright:
© 2017 Hydrogen Energy Publications LLC
PY - 2017/6/1
Y1 - 2017/6/1
N2 - Multiple-cation compounds always show more desirable controllability than that of mono-metallic compounds in the field of the hydrogen-storage materials. As in the ammine metallic borohydrides (AMB), Li and Mg appears similar chemical properties, but they show different appearances in preventing the impurities in the hydrogen releasing process. We applied Car–Parrinello molecular dynamic (CPMD) method to investigate the dehydrogenation pathway for LiMg(BH4)3(NH3)2 (AMLB) on the basis of our previous study of Mg(BH4)2(NH3)2 (AMgB) and LiBH4NH3 (ALB). Interestingly, the purity of hydrogen gradually improves from ALB to AMgB to AMLB caused by the effects of the corresponding mixed metals. Furthermore, the two metals in AMLB are in close cooperation to control the motion of [NH3] and [BH4] groups, which suppress almost all the impurities and show enhanced properties in the decomposition. From our results, the improved dehydrogenation performance should depend on the large polarization of the centre metal(s). Furthermore, the purity of the hydrogen is depending on the quantities of the free hydrogen ions.
AB - Multiple-cation compounds always show more desirable controllability than that of mono-metallic compounds in the field of the hydrogen-storage materials. As in the ammine metallic borohydrides (AMB), Li and Mg appears similar chemical properties, but they show different appearances in preventing the impurities in the hydrogen releasing process. We applied Car–Parrinello molecular dynamic (CPMD) method to investigate the dehydrogenation pathway for LiMg(BH4)3(NH3)2 (AMLB) on the basis of our previous study of Mg(BH4)2(NH3)2 (AMgB) and LiBH4NH3 (ALB). Interestingly, the purity of hydrogen gradually improves from ALB to AMgB to AMLB caused by the effects of the corresponding mixed metals. Furthermore, the two metals in AMLB are in close cooperation to control the motion of [NH3] and [BH4] groups, which suppress almost all the impurities and show enhanced properties in the decomposition. From our results, the improved dehydrogenation performance should depend on the large polarization of the centre metal(s). Furthermore, the purity of the hydrogen is depending on the quantities of the free hydrogen ions.
KW - Ammine metallic borohydride
KW - Car–Parrinello molecular dynamic (CPMD)
KW - Hydrogen-storage material
UR - http://www.scopus.com/inward/record.url?scp=85019851620&partnerID=8YFLogxK
U2 - 10.1016/j.ijhydene.2017.05.013
DO - 10.1016/j.ijhydene.2017.05.013
M3 - Article
AN - SCOPUS:85019851620
SN - 0360-3199
VL - 42
SP - 14936
EP - 14941
JO - International Journal of Hydrogen Energy
JF - International Journal of Hydrogen Energy
IS - 22
ER -
