检查金属有机框架的复制合成,作为材料化学中可重复性的一扇窗口
1Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830, United States.
The journal of physical chemistry. C, Nanomaterials and interfaces
|February 4, 2026
概括
对金属有机框架 (MOF) 的复制实验很少见,即使在出版11-17年后,83%的合成报告也缺乏. 密度函数理论 (DFT) 的计算证实了这些MOF的一小部分,这表明实验验证有限.
科学领域:
- 材料科学 材料科学 材料科学
- 化学 化学 化学
- 计算化学的计算化学
背景情况:
- 重复实验对于评估科学测量的可重复性至关重要.
- 之前的一项研究发现,在130个金属有机框架 (MOF) 中,89%的材料在发布5-11年后没有报告复制合成.
研究的目的:
- 将MOF复制合成的分析扩展到出版后的11-17年.
- 调查密度函数理论 (DFT) 计算在证实MOF晶体结构中的实用性.
主要方法:
- 对130个MOF的复制合成进行系统的文献搜索,将时间框架延长到11-17年.
- 分析现有的高通量密度功能理论 (DFT) 数据以进行结构性验证.
主要成果:
- 尽管时间延长了,但83%的MOF仍然没有报告复制合成.
- DFT计算提供了17%缺乏实验复制的MOF的证据.
- 大约三分之一的研究MOF有复制合成数据或DFT证据.
结论:
- MOF合成的可重复性仍然是一个重大问题,即使在最初发现几年后,实验验证也有限.
- 在没有实验复制的情况下,DFT计算为验证MOF结构提供了一种有价值的补充方法.
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