Abstract
Metal sorption on carbon plays an important role in a range of applications, including batteries, supercapacitors, and nuclear reactors. In particular, understanding sorption of radioactive isotopes, such as Cs and Sr in different graphite materials, is important for establishing nuclear reactor safety. This work uses ab initio methods to predict the binding behavior of Cs and Sr adatoms to perfect graphite, amorphous carbon, and diamond structures. The aim of these simulations is to analyze the influence of sp2 / sp3 binding and graphite defects on adatom binding strength. Results show a tendency of defects in graphite and carbon structures with sp3 bonds to form stronger bonds with the adatoms than perfect sp2 graphite. Comparison with experimental sorption data suggests that defects and sp3 bonded regions play a critical role in the sorption behavior of Cs and Sr on graphite.
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