期刊
ACS APPLIED ENERGY MATERIALS
卷 4, 期 7, 页码 7327-7337出版社
AMER CHEMICAL SOC
DOI: 10.1021/acsaem.1c01455
关键词
complex hydride; anion substitution; phase diagram; solid-state electrolyte; lithium borohydride; CALPHAD method
资金
- EU Framework Programme for Research and Innovation HORIZON 2020 [730872]
This study investigated the thermodynamic stability and phase diagram of the LiBH4-LiBr system through a combination of experiments and theoretical calculations. The results provide important references for the research of novel solid electrolytes.
Because substitutions of BH4- anion with Br- can stabilize the hexagonal structure of the LiBH4 at room temperature, leading to a high Li-ion conductivity, its thermodynamic stability has been investigated in this work. The binary LiBH4-LiBr system has been explored by means of X-ray diffraction and differential scanning calorimetry, combined with an assessment of thermodynamic properties. The monophasic zone of the hexagonal Li(BH4)(1-x)(Br)(x) solid solution has been defined equal to 0.30 <= x <= 0.55 at 30 degrees C. Solubility limits have been determined by in situ X-ray diffraction at various temperatures. For the formation of the h-Li(BH4)(0.6)(Br)(0.4) solid solution, a value of the enthalpy of mixing (Delta H-mix) has been determined experimentally equal to -1.0 +/- 0.2 kJ/mol. In addition, the enthalpy of melting has been measured for various compositions. Lattice stabilities of LiBH4 and LiBr have been determined by ab initio calculations using CRYSTAL and VASP codes. Combining results of experiments and theoretical calculations, the LiBH4-LiBr phase diagram has been determined in all composition and temperature ranges by the CALPHAD method.
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