Boron nitride nanocones template for adsorbing NO2 and SO2: An ab initio investigation

Many sensing applications depend on molecular adsorption on surfaces. Nanostructured materials have been the focus of many research efforts aimed at developing sensors for toxic gases. In this work, we study the adsorption of NO2 and SO2 molecules on boron nitride nanocones (BNNCs), using first principles calculations. Aluminum doping of BNNCs (Al-BNNCs) significantly increases the adsorption at the apex of the cone, with a minor change upon inclusion of the van der Waals interactions. Adsorption of NO2 and SO2 causes a considerable change in the HOMO-LUMO gap of BNNC/Al-BNNC, suggesting that BNNC can be used as templates for sensing and removal of NO2 and SO2.