在金属有机框架中的压电常数的计算选:设计原理和铁电类键调制
Srinidhi Mula1, Chunyu Huang1, Ferdinand Grozema1
1Department of Chemical Engineering, Technische Universiteit Delft Delft 2629HZ The Netherlands m.a.vanderveen@tudelft.nl.
我们计算了超过1600个金属有机框架 (MOF) 的压电常数e,发现值明显高于当前的聚合物. 这项工作为设计MOF提供了指导方针,以实现高效的压电能收获.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 纳米技术 纳米技术
背景情况:
- 压电能收获利用压电材料将动能转化为电能.
- 金属有机框架 (MOFs) 显示出由于灵活性和可调节结构的压电能收获的前景.
- 对于能源采集至关重要的MOF的压电常数"e"以前没有被探索过.
研究的目的:
- 通过计算选一个庞大的非中心对称MOF数据库,查找它们的压电常数"e".
- 确定影响MOF高压电性能的结构因素.
- 为用于压电应用的新型MOF材料提供设计指南.
主要方法:
- 创建了一个关于1608个MOF结构的压电特性数据库.
- 用密度函数扰动理论 (DFPT) 进行计算.
- 使用SHG显微镜进行实验验证,以确认结构性.
主要成果:
- 计算了许多MOF的压电常数"e",其中最高的达到2.76 C m^-2.
- 确定了一类具有极性O- (短) -Mo- (长) -O债券模式的高性能MOF.
- 在外部条件下证明了这些债券长度的可塑性的实验证据.
结论:
- MOF具有重要的压电能收获潜力,超过目前的有机压电聚合物.
- 特定的结构图案,如极性O-Mo-O键模式,是高压电性能的关键.
- 这项研究为设计下一代基于MOF的压电能量收割机提供了基础.
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