calcium alanate | 130777-66-1

• 英文名称: calcium alanate
• CAS: 130777-66-1
• 化学式: AlH₅*Ca
• 分子量: 72.0992
• InChiKey: ULZNLJNOWJCRRA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.1
• 重原子数：
  2.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  calcium alanate 以 neat (no solvent) 为溶剂， 生成 calcium hydride 、 氢化铝
  参考文献：
  名称：

  Synthesis of calcium alanate and its dehydriding performance enhanced by FeF3 doping

  摘要：

  Ca(AlH4)(2) was synthesized by ball-milling the mixture of NaAlH4 and CaCl2 in a molar ratio of 2:1 and under a hydrogen atmosphere of 1 MPa. The results indicate that the reactants have entirely transformed to Ca(AlH4)(2) with a byproduct of NaCl after ball-milling for 48 h. Investigations of dehydriding behavior of the as-prepared Ca(AlH4)(2) sample show that approximately 5.2 wt.% of hydrogen is desorbed during the first two dehydrogenation reactions of Ca(AlH4)(2), which exhibit an exothermic event at 148 degrees C and an endothermic event at 267 degrees C, respectively. The high temperature dehydrogenation at 267 degrees C mainly concentrates on the thermolysis of CaAlH5 intermediate. FeF3-doped Ca(AlH4)(2) system represents an improved dehydriding performance, the dehydrogenation temperature of CaAlH5 intermediate is decreased about 43 degrees C. After FeF3 doping, the apparent activation energy of CaAlH5 is reduced from 153.4 kJ/mol (undoped) to 88.3 kJ/mol (doped), it renders a possibility to realize the rehydrogenation of CaAlH5. The catalytic effect is attributed to a fluorine transfer reaction that occurred to generate CaF2 and Fe catalysts. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jallcom.2010.09.155
• 作为产物：
  描述：

  aluminium hydride 、 calcium hydride 在 H₂ 作用下， 以 neat (no solvent, solid phase) 为溶剂， 生成 calcium alanate
  参考文献：
  名称：

  CaAlH的振动性质5和α-的AlH 3不同的AlH 6个由非弹性中子散射研究了网络

  摘要：

  我们使用非弹性中子散射（INS）和第一原理CaAlH的振动特性的计算，执行组合的研究5和α-的AlH 3具有不同的AlH 6网络中，Z字形的一维的AlH 6网络CaAlH 5，和一个三维的AlH 6网络为α-的AlH 3。这两种材料显示出性质相似INS光谱，其中CaAlH 5 /α-的AlH 3主要分为三个区域：（i）所述平移模式（三百一十六分之三百十八厘米-1），（ⅱ）的八面体的的AlH librational模式6较低频率范围内的单位（外部分子运动）和较高频率（420–1157 / 513–1038 cm –1）下的H–Al–H键弯曲模式（分子内运动），以及（iii）Al– H键拉伸模式（1238–1750 / 1486–1942 cm –1）。在区域ii中，八面体AlH 6单元的网络性质决定了其释放方式和结合弯曲方式的出现。此外，的AlH的librational模式6上α-的AlH

  DOI：

  10.1021/ic200231f

文献信息

• Synthesis and dehydrogenation of CeAl4-doped calcium alanate
  作者：Xue-zhang Xiao、Chang-xu Li、Li-xin Chen、Xiu-lin Fan、Hua-qin Kou、Qi-dong Wang

  DOI：10.1016/j.jallcom.2010.11.044

  日期：2011.9

  CeAl4-doped Ca(AlH4)(2) was synthesized by reactive ball-milling NaH/Al and CaCl2 with a few moles of CeAl4 catalyst under hydrogen atmosphere. Its synthesis mechanism and dehydriding behavior were systematically investigated by XRD, FTIR, TG/DSC and TPD analyses. These results show that the synthetic process of Ca(AlH4)(2) can be divided into two steps: the first step is ball-milling NaH/Al with CeAl4 under hydrogen atmosphere to form CeAl4-doped NaAlH4, the second step is ball-milling the as-synthesized CeAl4-doped NaAlH4 and CaCl2 to form CeAl4-doped Ca(AlH4)(2). The CeAl4-doped Ca(AlH4)(2) can desorb more than 5.5 wt.% hydrogen below 200 degrees C with an acceptable reaction kinetics, and shows attractive dehydriding behavior better than that of Ca(AlH4)(2) directly prepared by primary NaAlH4 and CaCl2. (C) 2010 Elsevier B.V. All rights reserved.
• Mal'tseva; Golovanova; Dymova, Russian Journal of Inorganic Chemistry, 2001, vol. 46, # 12, p. 1793 - 1797
  作者：Mal'tseva、Golovanova、Dymova、Aleksandrov

  DOI：——

  日期：——