First-principles study for exploring the adsorption behavior of G-series nerve agents on graphdyine surface

Easy and effective detection of health hazards chemical warfare agents (CWA) is vital for the good human health and safe environment. Here, we report the sensing of G type nerve agents, such as GA(tabun), GB(sarin), GD(soman) and GF(cyclosarin) on graphdiyne (GDY) using DFT and QTAIM analyses. The sensing results reveal the physisorption of analytes at the triangular portion of graphdiyne surface. Among all, GA shows the highest interaction energy of −16.31 kcal/mol. SAPT0 analysis reveals the least contribution of repulsive component (exchange) in GA@GDY complex. The change in HOMO-LUMO energy gap and charge transfer (NBO) also support the sensitivity of graphdiyne toward considered analytes. QTAIM and NCI analyses reveal that the type of noncovalent interactions are mainly van der Waals in nature. A short recovery time of 0.63 µs at 298 K for desorption of GF from GDY shows that GDY can act as better surface as sensor study for GF.