Investigating the Electronic and Molecular Adsorption Properties of Ti/Co-Doped Boron Carbon Nitride.

Two-dimensional (2D) hexagonal boron carbon nitride (-BCN) has garnered a lot of interest in the last two decades because of its remarkable physical and chemical characteristics. Because of the carbon atoms, it has a smaller gap than its cousin, boron nitride, and is hence more appropriate for a wider range of applications. In the frame of density functional theory, we discuss the structural, electronic, and magnetic properties of mono Ti-doped and Co-doped BCN (Ti/Co-BCN) at different sites of substitutional doping (Ti/Co) in the BCN monolayer. The mono substitutional doping at the B (Ti/Co), N (Ti/Co), and two different C (C1 (Ti/Co), C2 (Ti/Co)) sites, are investigated. The position of the Ti/Co dopant is an important parameter that changes the electronic state, magnetic moment, and adsorption activity of the pristine BCN nanosheet. We find that the adsorption of the gases NO, NO, CO, NH, N, and O is significantly improved on the doped sheet at all doped positions compared to the adsorption on the pristine structure. The Ti/Co-BCN can adsorb NO and NO better than CO and NH. Ti-BCN and Ti-BCN are the best doped sheets for adsorbing NO and NO, respectively. The CO and the N molecules are moderately adsorbed at all doped positions as compared to the other adsorbed molecules. Ti-doped sheets can adsorb the CO, NH, and O better than the corresponding Co-doped sheets. We also study the adsorption of molecular hydrogen on our single-atom Ti/Co-doped systems, as well as on 4-atom Ti and Co clusters embedded in the BCN sheets. We show that the cluster-embedded sheets can adsorb up to four H molecules. These novel findings are important for many applications of BCN, including spintronics, gas filtration, molecular sensing, and hydrogen storage.