通过计算设计在超疏水分子皮林框架中选择性CO2吸附
Sam D Harding1, Tao Liu1,2, Linjiang Chen1
1Materials Innovation Factory, Department of Chemistry, The University of Liverpool, 51 Oxford Street, Liverpool L7 3NY, U.K.
新的结有机框架 (HOF) 即使在潮湿的工业烟气中也可以选择性地捕获二氧化碳 (CO2). 这些材料具有很高的二氧化碳工作能力和稳定性,克服了当前多孔吸附剂的局限性.
科学领域:
- 材料科学
- 化学工程
- 环境科学
背景情况:
- 工业烟气中的湿度阻碍了大多数多孔吸附剂有效地分离二氧化碳 (CO2).
- 水与二氧化碳竞争吸附点,减少二氧化碳捕获能力,增加再生成本.
研究的目的:
- 开发能够在潮湿条件下选择性地分离二氧化碳的新型多孔材料.
- 识别和合成高二氧化碳亲和度和低吸水度的基有机框架.
主要方法:
- 高通量密度功能理论 (DFT) 选和晶体结构预测 (CSP) 用于设计疏水框架.
- 气体吸附实验以评估二氧化碳和水吸附.
- 在模拟的烟气条件下测量动态列突破.
- 稳定性测试包括在水性酸中沸.
主要成果:
- 两种以烯为基础的HOF证明了选择性二氧化碳吸附与最小的水吸收.
- 在高达75%的相对湿度下,二氧化碳工作能力保持不变.
- 一个HOF,diMeTBAP-α,通过CSP被预测为热力学稳定.
- 一个可扩展的模拟物,MeTBAP-α,在严格的稳定性测试后保持了多孔性和结晶性.
结论:
- 基于Pyrene的HOF为从潮湿的工业烟气中捕获二氧化碳提供了一个有前途的解决方案.
- 开发的材料具有高的二氧化碳选择性,工作能力和化学稳定性,这对于碳捕获应用至关重要.
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