Adsorption and electrochemical sensing potential of C3N monolayer for hydrogen containing toxic pollutants

Searching for suitable surfaces for the sensing of toxic pollutants is an area of continuous interest. In this regard, nitrogen containing surfaces are potential candidates for the adsorption of hydrogen containing toxic pollutants i. e., HF, HCN, H2S, PH3 and NH3. Using interaction energy, Ab initio molecular dynamics (AIMD) simulations, quantum theory of atoms in molecules (QTAIM), electron density difference (EDD), natural bond orbital (NBO), non-covalent interactions (NCI), Energy decomposition analysis (EDA) and frontier molecular orbital (FMO) analyses, complexation behavior of the studied analytes on C3N surface has been systematically investigated. Interaction energies lying between -6.17 kcal/mol and -14.55 kcal/mol indicate the physisorption of toxic analytes on C3N surfaces. NCI and QTAIM analyses reveal that the studied pollutants are stabilized over C3N surface via weak van der Waal's and electrostatic interactions. NCI and QTAIM analyses results are nicely correlated with the interaction energy analysis. NBO analysis indicates the highest value of charge transfer in HCN@C3N whereas HF@C3N has the least charge transfer value. These charge transfer values are further verified through EDD analysis. The electronic properties are also elaborated based on frontier molecular orbital analysis. The lowest energy gap upon complexation is calculated for HF@C3N complex with energy gap (H-L) of 0.93 eV. Overall, the key findings might be productive for the scientific community to create an efficient electrochemical sensor using C3N monolayer.