Chemical sensing ability of aminated graphdiyne (GDY-NH2) toward highly toxic organic volatile pollutants

[Display omitted] •Sensing capability of aminated graphdiyne (GDY-NH2) towards common environmental pollutants by using DFT.•GDY-NH2 forms energetically stable complexes with acetamide, thioacetamide, benzamide, and thiobenzamide.•Adsorption of the analytes decreases the HOMO-LUMO Egap.•The analytes interact with GDY-NH2 via non-covalent van der Waals forces.•Stability, QTAIM, NCI, FMOs, NBO, and DOS analyses are executed to evaluate the applicability of the sensing. The detection of common environmental pollutants through chemical sensors has received significant interest from the scientific community. Acetamide (AM), benzamide (BM), thioacetamide (TAM), and thiobenzamide (TBM) are hazardous chemicals to humans and can cause many diseases including cancer, chronic liver damage, and acute skin irritations. Recently, functionalized 2D carbon-based materials have been used extensively as chemical sensors. Functionalization of these materials introduces adsorption sites which facilitates the interactions with the analytes. In this study, the sensing capability of the recently synthesized aminated graphdiyne material (GDY-NH2) is explored towards AM, BM, TAM, and TBM via density functional theory (DFT) calculations. The results revealed that GDY-NH2 forms stable complexes with the considered analytes. The interaction energies are −10.64, −11.92, −11.19, and −13.28 kcal/mol for AM@GDY-NH2, BM@GDY-NH2, TAM@GDY-NH2, and TBM@GDY-NH2, respectively. Quantum theory of atoms in molecules (QTAIM) and non-covalent interaction (NCI) analyses revealed that the interaction between GDY-NH2 and the analytes occurs mainly via weak non-covalent van der Waals forces. A decrease in the HOMO-LUMO energy gap after interaction corresponds to a change in conductivity of the material. Furthermore, to ensure that the analytes are properly released after the detection, the turnover time has been theoretically calculated.