High uptake and fixation ability of BC monolayer for CO and NO toxic gases: a computational analysis

Abstract

Two-dimensional (2D) monolayers have opened a new door for further studies in search of multifunctional materials. In addition to the interesting properties that these monolayers exhibit on their own, these properties can be tuned by doping, creating defects or adatom adsorption processes. Recent research has focused on determining in what technological areas these monolayers can be used. Boron carbide (BC) is a new single layer material that has been shown to be stable from the boron-doped graphene family, but its uses, such as its sensing, uptaking and fixation ability of toxic gases, have not been fully determined yet. This study is a step taken in order to fill the gap in this field. Adsorption of CO and NO molecules on the BC monolayer has been investigated by using first principles DFT methods. After structural optimization, the adsorption energies have been computed for the model systems. Electronic properties of stable structures have been determined by introducing the total and partial DOS plots and charge distributions. Our results revealed that BC monolayer successfully adsorbed CO and NO toxic gases. Thus, useful information was provided for possible applications of a base material, such as detection, uptake, and fixation of toxic gases.