RETRACTED: Thermodynamic and density functional theory study the removal of different forms of gas arsenic by using aluminum nitride nanotube

Abstract

In this paper, we characterized the different forms of arsenic (As) in flue gas (FG), which is produced by coal power plants, at varying temperatures using density functional theory (DFT) and thermodynamics computations. Also, the interaction of an aluminum nitride nanotube (AlNNT) with various gaseous species of As was scrutinized. The content of the trivalent As (As3+) was the highest in FG, and the temperature of FG had a significant impact upon the morphological distribution of As3+. The As2O3 molecules primarily had a trigonal bipyramid molecular geometry when the temperature of FF was below 850 K. However, the primary molecular geometry of the As2O3 molecules when the temperature of FG exceeded 850 K was in the following order: chain > trigonal bipyramid. The current study confirmed that the AlNNT is capable of adsorbing As in the FG, and the Al surface had better performance. The current study also theoretically supported the fact that As could be removed from FG produced by coal power plants using the AlNNT as well as other semi-conductive materials as adsorbents.