了解在两个氨基功能化的金属有机框架中捕获氨的方法,使用现场红外光谱和DFT计算
Haijing Lv1, Mingming Ruan1, Yaping Wen1
1Henan Key Laboratory of Green Chemistry, Collaborative Innovation Center of Henan Province for Green Manufacturing of Fine Chemicals, Key Laboratory of Green Chemical Media and Reactions, Ministry of Education, School of Chemistry and Chemical Engineering, Henan Normal University, Xinxiang 453007, PR China.
概括
两种新的氨基功能化金属有机框架 (MOF) 显示出有希望的氨 (NH3) 吸收能力. 这些MOF,Co-2AIN-MOF和Cd-2AIN-MOF,为增强的气体捕获应用提供了不同的吸附点.
科学领域:
- 材料科学 材料科学 材料科学
- 化学 化学 化学
- 纳米技术纳米技术
背景情况:
- 金属有机框架 (MOF) 是具有多种应用的晶体多孔材料.
- 氨基功能化MOF可以表现出增强的气体吸附特性.
- 了解吸附机制对于优化MOF性能至关重要.
研究的目的:
- 合成和描述两个新的同结构,相互透的氨基功能化MOF:Co-2AIN-MOF和Cd-2AIN-MOF.
- 调查这些MOF的氨 (NH3) 吸收能力.
- 阐明两种MOF之间的NH3吸附点和过程的差异.
主要方法:
- 使用X射线衍射 (PXRD) 合成和对Co-2AIN-MOF和Cd-2AIN-MOF的结构特征.
- 使用红外光谱学激活和表征框架.
- 在1bar时测量氨 (NH3) 气体吸收量.
- 现场红外光谱学和密度函数理论 (DFT) 计算以研究吸附机制.
主要成果:
- 两种同结构的,三维的,相互透的MOF,Co-2AIN-MOF和Cd-2AIN-MOF,在2-氨基双酸 (2AIN) 的基础上成功合成.
- PXRD分析证实了在溶剂交换和激活期间的框架稳定性.
- 在1bar时,Co-2AIN-MOF的NH3摄入量为11.70 mmol/g,Cd-2AIN-MOF的NH3摄入量为13.81 mmol/g,归因于可通过孔进入的碳基和氨基群.
- 现场红外光谱和DFT计算揭示了Co-2AIN-MOF和Cd-2AIN-MOF中不同的NH3吸附点和机制.
结论:
- 合成的氨基功能化MOFs (Co-2AIN-MOF和Cd-2AIN-MOF) 显示出大量的氨捕获潜力.
- 在MOF毛孔内存在特定的功能组决定了吸附能力和机制.
- 不同的吸附行为凸显了金属离子选择 (Co与Cd) 在MOF设计中对于气体分离和储存应用的重要性.
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