Designing Novel Nanomaterials through Functionalization of Carbon Nanotubes with Supramolecules for Application in Nuclear Waste Management

作者：Sundararajan Mahesh^*

来源：Separation Science and Technology (Philadelphia), 2013, 48(16): 2391-2396.

DOI：10.1080/01496395.2013.807829

• carbon nanotubes
• cucurbituril
• DFT
• binding affinity
• hydrogen bonding

We have investigated the possible interaction between functionalized carbon nanotubes (CNT) and uranyl using density functional theory (DFT). Due to the apparent solubility problems of CNT, we have taken the oxidized CNT and we have functionalized it with a supramolcule, curcurbituril (CB). Further, the supramolecule itself has solubility issue and hence, we have taken the hydroxylated CB (OH-CB). The CNT and OH-CB molecule interacts with each other through hydrogen bonding. Our calculations show that functionalized carbon nanotubes and cucurbituril can be used not only for improving the solubilities, but is also much more efficient for binding of uranyl ion as compared to their unfunctionalized counterpart. These findings are new and can open up a new era for actinide speciation and separation chemistry using CNT.

• 出版日期2013-11-2