The interaction of Co- and Ni-functionalized boron nitride nanotubes towards the 2,3,7,8-tetrachlorodibenzo-p-dioxin: A DFT study

Abstract

In order to search for a novel adsorption material to detect and control of highly toxic persistent organic pollutants dioxins in environments, reactivities of the Co and Ni atom functionalized boron nitride nanotubes (BNNTs) towards 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD) as the most toxic congener among dioxins are investigated by performing density functional theory (DFT) calculations. The results show that the spontaneous adsorption of the Co atom and Ni atom on the outer surface of the BNNT is found which introduces the impurity states near the Fermi level and clearly decreases the band gap, as well as increases the electronic transport capability of the BNNT. As indicated by larger adsorption energy, smaller interaction distances and the clear electron density overlap, the functionalized Co and Ni atom remarkably increase the adsorption interaction and improve the sensitivity of the BNNTs toward TCDD. The net charge-transfer between TCDD molecule and the Co-adsorbed or Ni-adsorbed BNNT is clearly observed. The Co-adsorbed BNNT presents the different electronic density of states compared with the Ni-adsorbed BNNT. In particular the Co-adsorbed BNNT induces spontaneous magnetization. The present results are expected to provide a new idea to functionalizing the BNNTs via Co or Ni atom adsorption for detecting or removing dioxin pollutants.