Two-dimensional RuC nanosheet as potential sensor for toxic cyanogen halides (NCX; X = H, F, Cl, Br, and I): 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/10.1016/j.cplett.2024.141848

All Authors

Amna H.M. Mahmoud Taha M.T. Al-saied Abdallah I.M. Rabee Mohamed A. El-Tayeb Tamer Shoeib Gamal A.H. Mekhemer Mahmoud A.A. Ibrahim

Document Type

Research Article

Publication Title

Chemical Physics Letters

Publication Date

2-16-2025

doi

10.1016/j.cplett.2024.141848

Abstract

The potentiality of a two-dimensional RuC nanosheet to adsorb toxic cyanogen halides (NCX) was evaluated using density functional theory calculations. Energetic manifestations indicated that the adsorption process within the X[sbnd]C[tbnd]N⋯RuC complexes demonstrated more negative adsorption energy (Eads) values than the N[tbnd]C[sbnd]X⋯RuC complexes. Further, the NCI molecule exhibited the most favorable adsorption on the RuC nanosheet in the nitrogen configuration with Eads = −25.21 kcal/mol. Bader charge and band structure analyses confirmed the occurrence of the adsorption process of NCX over RuC nanosheets. These outcomes provide a solid foundation for further research on using RuC nanosheets as gas sensors.

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