Functionalized boron nitride monolayers as promising materials for uranyl ion capture: A first-principles study

It is a very important and challenging work for searching efficient adsorbents to capture long-life radioactive elements, special for uranium. In this report, we have performed a comprehensive investigation through density functional theory calculations to study the capture of uranyl ion (the most common radioactive waste containing uranium) on amino and hydroxyl functionalized hexagonal boron nitride (h-BN) monolayers. The calculational results reveal that both amino and hydroxyl functionalized h-BN monolayers can adsorb uranyl ion, and the bindings properties between uranyl ions and different converges of the functional groups have been addressed. In addition, the charge analysis further suggests that the charge transfer between the functionalized h-BN monolayers and uranyl ions plays a significant role in the strong adsorptions. In all, the investigation provides useful information that functionalized hexagonal boron nitride monolayers could be used as promising materials for uranyl ion capture.