Metal-organic framework with optimally selective xenon adsorption and separation.
Metal-organic framework with optimally selective xenon adsorption and separation.
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DOI：
10.1038/ncomms11831
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发表时间：
2016-06-13
影响因子：
16.6
通讯作者：
Thallapally PK
中科院分区：
文献类型：
--
作者：
Banerjee D;Simon CM;Plonka AM;Motkuri RK;Liu J;Chen X;Smit B;Parise JB;Haranczyk M;Thallapally PK
核能是目前以化石燃料为基础的能源经济最可行的替代品之一。大规模部署作为低排放源的核能需要对使用过的核燃料进行后处理，以回收裂变材料和减少放射性废物。对使用过的核燃料进行后处理的一个主要问题是释放挥发性放射性核素，如氙和氪，这些放射性核素会以百万分之一的浓度演变成后处理设施的废气。现有的去除这些放射性惰性气体的技术是昂贵的低温蒸馏；另外，多孔材料，如金属有机框架，已经证明了在环境条件下选择性吸附氙和氪的能力。在这里，我们对金属有机框架的大型数据库进行了高通量的计算筛选，并确定SBMOF-1对氙的选择性最强。我们证实了这一预测，并报道SBMOF-1在核燃料后处理条件下具有最高的氙吸附能力和显著的Xe/Kr选择性。核能使用量的增加要求对使用过的核燃料进行后处理，以回收包括氙在内的放射性废物。在这里，作者进行高通量计算筛选，以确定具有高氙选择性的金属有机框架，并通过性能分析来证明这一点。
Nuclear energy is among the most viable alternatives to our current fossil fuel-based energy economy. The mass deployment of nuclear energy as a low-emissions source requires the reprocessing of used nuclear fuel to recover fissile materials and mitigate radioactive waste. A major concern with reprocessing used nuclear fuel is the release of volatile radionuclides such as xenon and krypton that evolve into reprocessing facility off-gas in parts per million concentrations. The existing technology to remove these radioactive noble gases is a costly cryogenic distillation; alternatively, porous materials such as metal–organic frameworks have demonstrated the ability to selectively adsorb xenon and krypton at ambient conditions. Here we carry out a high-throughput computational screening of large databases of metal–organic frameworks and identify SBMOF-1 as the most selective for xenon. We affirm this prediction and report that SBMOF-1 exhibits by far the highest reported xenon adsorption capacity and a remarkable Xe/Kr selectivity under conditions pertinent to nuclear fuel reprocessing. Increased nuclear energy usage requires the reprocessing of used nuclear fuel to recover radioactive waste, including xenon. Here, the authors perform high-throughput computational screening to identify a metal-organic framework with high xenon selectivity, and demonstrate this with performance analysis.