Chemical effect of silver (Ag) and yttrium (Y) co-doping on silicon-based fullerene (Ag@Si₅₉Y) sensor nanostructures: a computational adsorption study of cyanogenic halide gases.

ABSTRACT: Cyanogenic gases, such as hydrogen cyanide and cyanogen, are highly toxic and pose serious risks to both human health and the environment. Effective adsorption strategies are essential to mitigate these hazards. In this study, the adsorption potential of a silver-decorated and yttrium-doped silicon nanocluster (Ag@Si₅₉Y) toward cyanogenic gases-BrCN, ClCN, and FCN-was investigated using density functional theory (DFT) at the ωB97XD/GenECP/LanL2DZ/Def2SVP level of theory. Adsorption was explored in two orientations for each gas molecule. The computed adsorption energies indicated favorable interaction, particularly for BrCN, with values of -30.121, -17.571, -17.571, -16.943, -16.316, and -16.316 kcal mol^-1 for BrCN-Br-, BrCN-N-, ClCN-Cl-, ClCN-N-, FCN-F-, and FCN-N-Ag@

SUBMITTER: Mbonu IJ 

PROVIDER: S-EPMC12301876 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature