图顿盐 (NH4)2Zn(SO4)2(H2O)6:热结构,光谱,希什菲尔德表面和DFT的研究
João G de Oliveira Neto1, Jailton R Viana1, Kamila R Abreu1
1Center for Social Sciences, Health, and Technology, Federal University of Maranhão-UFMA, Imperatriz, MA, 65900-410, Brazil.
氨图顿盐 (NH4) 2Zn ((SO4) 2 ((H2O) 6) 显示出热化学能量储存的前景. 分析了其结构性,振动性和热性质,发现由于有利的脱水和水化特性,它适合用于储热系统.
科学领域:
- 材料科学 材料科学 材料科学
- 固态化学 固态化学
- 储能 储能 储能 储能 储能 储能
背景情况:
- 氨图顿盐因其热结构性质而被研究用于热化学储能.
- 本研究的重点是图顿盐 (NH4) 2Zn ((SO4) 2 ((H2O) 6),检查其结构,振动和热特性.
研究的目的:
- 对图顿盐 (NH4) 2Zn (SO4) 2 (H2O) 6.进行详细的实验调查.
- 分析和讨论其结构性,振动性和热性质,以便在热化学能量储存中潜在应用.
主要方法:
- 粉末X射线衍射 (PXRD) 用于在可变温度下进行结构分析.
- 希尔什菲尔德表面分析以了解分子间相互作用.
- 密度功能理论 (DFT) 对电子带结构和振动频谱的计算.
- 热分析 (热重力测量/微分扫描热量测量) 用于识别热事件.
主要成果:
- 该化合物以图顿盐结构 (单临床,P21/a空间组) 结晶,H··O/O··H,H··H和O·O作为稳定接触.
- DFT的计算与实验中的拉曼和红外光谱有很好的一致性,证实了绝缘性行为.
- 热分析揭示了相变,并确定了低脱水温度 (≈330 K) 和高脱水度 (122.43 kJ/mol H2O).
结论:
- 图顿盐 (NH4) 2Zn ((SO4) 2 ((H2O) 6) 对热储存具有有前途的热化学特性.
- 其有利的脱水和补水特性使其成为开发储热系统的合适候选人.
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