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

Funding Sponsor

King Saud University

Author's Department

Chemistry Department

Fifth Author's Department

Chemistry Department

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https://doi.org/10.1002/open.202400415

All Authors

Amna H.M. Mahmoud Muhrail E.S. Aziz Abdallah I.M. Rabee Mohamed A. El-Tayeb Tamer Shoeib Gamal A.H. Mekhemer Mahmoud A.A. Ibrahim

Document Type

Research Article

Publication Title

Chemistryopen

Publication Date

6-1-2025

doi

10.1002/open.202400415

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 Eads 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 Qt values. From the FMO findings, the EHOMO and ELUMO 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.

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