Exploring the Adsorption Features of Furan and 1,n-Dioxane as Environmental Toxins on Two-Dimensional RuC Nanosheet: A DFT Study.

Abstract

The potential of the two-dimensional ruthenium carbide (RuC) nanosheet to detect highly toxic environmental compounds - namely, Furan (Fur) and 1,n-Dioxane (1,n-Diox) - was investigated utilizing the density functional theory (DFT) approach. The adsorption features of the Fur and 1,n-Diox molecules on the RuC nanosheet were evaluated in parallel and vertical configurations. From energetic manifestations, Fur and 1,n-Diox molecules preferred to be adsorbed in the parallel configuration rather than the vertical one on the RuC nanosheet with negative E_ads values of -27.80 and -9.30 kcal/mol, respectively, for Fur⋅⋅⋅RuC complexes. Bader charge findings demonstrated an electron-accepting property for the Fur and 1,n-Diox molecules during the adsorption process over the RuC nanosheet, as indicated by positive Q_t values. From the FMO findings, the E_HOMO and E_LUMO values of Fur/1,n-Diox molecules, and the pure RuC nanosheet varied considerably after the adsorption process in both configurations. The band structure and TDOS/PDOS plots of Fur/1,n-Diox⋅⋅⋅RuC complexes showed new bands and peaks for the RuC nanosheet after the adsorption process, proving the capability of the RuC nanosheet to detect the investigated small molecules. The outcomes of the current work can serve as a foundation for using the RuC nanosheets to detect highly toxic small molecules.