在二氧化碳阶段的压力诱导聚合
1IC2MP UMR 7285, Université de Poitiers - CNRS , 4 rue Michel Brunet TSA 51106, Poitiers 86073 CEDEX 9, France.
Journal of the American Chemical Society
|December 1, 2017
概括
研究人员发现了新的基于二氧化碳 (CO2) 的网络, 这些发现揭示了具有先进离子电池开发的潜在应用的新型分子结构.
科学领域:
- 材料科学
- 计算化学
- 固态化学
背景情况:
- 了解二氧化碳在压力下的行为对于各种化学和材料应用至关重要.
- -二氧化碳二元相图尚未完全理解,特别是关于新的固态结构.
- 离子电池是可再生能源存储的关键领域,需要新材料的发现.
研究的目的:
- 探索-二氧化碳二元相图的能量格局.
- 发现新的基于二氧化碳的固态网络,
- 在的存在下研究压力诱导的二氧化碳结构变化.
主要方法:
- 使用初始进化结构搜索来探索Li-CO2阶段图.
- 在0-100 GPa压力范围内研究的结构性质.
- 在压缩下对CO2的新型分子单位和聚合物形式进行了表征.
主要成果:
- 在已知的氧化物 (C2O4^2-) 之外发现了可行的共价CO2基网.
- 确定了新的分子单元,包括类似乙烯的C2O4^4,C4O8^6链,1D聚合物和C(O^-) 2部分.
- 预测了各种变态稳定阶段,例如在P1̅Li(CO2中的共价CO2基层.
结论:
- 随着Li_xCO2度的增加,氧酸盐基因被维持.
- 发现的基于二氧化碳的网络为开发先进的可再生离子电池提供了潜力.
- 这项研究扩大了对压力下的二氧化碳固态化学的理解.
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