Theoretical Screening and Experimental Synthesis of Ultrahigh-Iodine Capture Covalent Organic Frameworks.

Radioactive materials of nuclear waste would be hazardous to human health such as the reproductive and metabolic system. How to design a radioactive material adsorbent quickly and efficiently is still a great challenge. In this study, a strategy for the efficient design of a high-potential radioactive iodine uptake adsorbent by theoretical screening is proposed. The following experiments which use covalent organic frameworks (COFs) as demonstration have great agreement with the theoretical screening prediction. Three screened COFs show ultrahigh iodine adsorption, which reaches up to 6.4 g/g (640% in mass) in vapor and 99.9 mg/g in solution, owing to the pore size and the functional groups in COFs.