Investigation on adsorption properties of HCN and ClCN blood agents on θ-phosphorene nanosheets - A first-principles insight

We investigated the electronic features and structural firmness of O-phosphorene nanosheet (TPNS) based on density functional theory. The formation energy endorses the structural firmness of TPNS. The semiconducting nature of TPNS with an energy band gap of 1.326 eV supports its use as a base substrate to adsorb toxic blood agents, such as HCN and ClCN. The adsorption characteristics of HCN and ClCN were established using adsorption energy, charge transfer, and deviation in band gap of TPNS. Also, the change in the electronic properties of TPNS upon adsorption of HCN and ClCN has conversed with regard to band structure, density of states spectrum, and electron density. The overall findings suggest the use of O-phosphorene nanosheets as a sensing medium for toxic HCN and ClCN molecules.