Banerjee, DebasisSimon, Cory M.Plonka, Anna M.Motkuri, Radha K.Liu, JianChen, XianyinSmit, BerendParise, John B.Haranczyk, MaciejThallapally, Praveen K.2016-07-192016-07-192016-07-192016-06-1310.1038/ncomms11831https://infoscience.epfl.ch/handle/20.500.14299/127619WOS:000378387300001Nuclear 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.text::journal::journal article::research article