Theoretical analysis of HCN detection using sumanene-based nanostructures

Hydrogen cyanide, HCN is a highly toxic and dangerous gas molecule widely used in industries including mining, electroplating, chemical synthesis and polymer manufacturing. The detection of HCN gas molecule is important because even low concentrations can cause severe health problems, respiratory failure, nervous system damage, unconsciousness and death. In addition to its harm-ful effects on human health, HCN can also cause serious environmental pollution and poses significant risks in industrial workplaces and accidental leak situations. However, the detection of HCN at very low concentrations remains a challenging task. Therefore, the development of highly sensitive and selective sensing materials for efficient HCN detection has become an important research area in gas sensing applications. In this work, I performed density functional theory calculations using the B3LYP exchange–correlation functional and the 6-31G(d,p) basis set to investigate the HCN sensing performance of sumanene and nitrogen-substituted sumanene. The reliability of the theoretical results was further supported by performing vibrational frequency analyses to make sure that the optimized adsorption geometries correspond to stable local minima without any imaginary frequencies. Based on the electronic structure calculations, the adsorption configurations, adsorption energies, and electronic properties were systematically investigated and compared to the adsorption of HCN on pristine sumanene and nitrogen-substituted sumanene systems. The obtained results reveal that HCN interacts more strongly with nitrogen-substituted sumanene than with pristine sumanene. This investigation provides the theoretical predictions and also highlights the novelty of employing nitrogen-substituted sumanene as an efficient HCN sensing material, offering valuable insights for the rational design of the high-performance gas sensors for toxic gas detection.