Conventional technologies to remove these radioactive gases operate at extremely low, energy-intensive temperatures.
By working at ambient temperature, the new material - known as metal-organic frameworks - can save energy, make reprocessing cleaner and less expensive. The reclaimed materials can also be reused commercially.
"This is a great example of computer-inspired material discovery," said Praveen Thallapally of the US Department of Energy's Pacific Northwest National Laboratory.
Recycling nuclear fuel can reuse uranium and plutonium - the majority of the used fuel - that would otherwise be destined for waste.
Researchers are exploring technologies that enable safe, efficient and reliable recycling of nuclear fuel.
They are studying materials to replace costly, inefficient recycling steps. One important step is collecting radioactive gases xenon and krypton, which arise during reprocessing.
To capture xenon and krypton, conventional technologies use cryogenic methods in which entire gas streams are brought to a temperature far below where water freezes - such methods are energy intensive and expensive.
These materials have tiny pores inside, so small that often only a single molecule can fit inside each pore.
When one gas species has a higher affinity for the pore walls than other gas species, metal-organic frameworks can be used to separate gaseous mixtures by selectively adsorbing.
To find the best MOF for xenon and krypton separation, computational chemists screened 125,000 possible MOFs for their ability to trap the gases.
After optimising the preparation of SBMOF-1, researchers tested the material by running a mixture of gases through it - including a non-radioactive form of xenon and krypton - and measuring what came out the other end.
Oxygen, helium, nitrogen, krypton, and carbon dioxide all beat xenon out. This indicated that xenon becomes trapped within SBMOF-1's pores until the gas saturates the material.
The researchers will explore SBMOF-1 and other MOFs further for nuclear fuel recycling.
