Theoretical Investigation of Volatile Iodine Adsorption onto COF-103
In the paper,by combining periodic density functional theory(DFT)and grand canonical Monte Carlo(GCMC)calculations,the adsorption of volatile iodine(I2)onto covalent organic framework(COF-103)was systematically investigated,including the interaction mechanisms and the influence of potential contaminants towards iodine adsorption.These potential contaminants included gaseous oxides,chlorides,and volatile organic compounds.It's found that I2 prefers to be adsorbed above the carbon atoms of the phenyl ring in vertical mode.Furthermore,the long-range dispersion interaction plays an important role in I2 adsorption onto COF-103,which could contribute up to 46%to the adsorption energy.There is a little charge transfer between I2 and COF-103,and secondary bonds with weak covalent interactions may also be formed.Among all contaminants,benzene has the largest adsorption energy and heat,which indicates the strongest affinity with COF-103.Moreover,benzene could occupy the adsorption site of I2,thus leading to a significant decrease in iodine loading.This work could aid in under-standing the interaction mechanisms between volatile iodine and COFs with boron-based linkage and conduce to screening and designing better sorbents for radioiodine capture.
Volatile iodine adsorptionCovalent organic frameworkFirst-principleGrand canonical Monte Carlo
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