Adsorption of desflurane (C₃H₂F₆O) molecule on the Cr and Cu modified WS₂ nanosheets: a DFT study

This work explores the sensing capabilities of Cr and Cu modified WS₂ nanosheets in detecting desflurane (C₃H₂F₆O) molecule to search for the most efficient sensing nanomaterials. Adsorption of C₃H₂F₆O molecule on the pristine and Cr/Cu modified WS₂ nanosheets was studied using the density functional theory calculations. Desflurane was adsorbed from both oxygen and Fluorine active sites after the adsorption structures were fully optimized. The relaxed configurations were utilized for calculating geometrical and electronic properties such as adsorption energies, projected density of states and band structures. The negative adsorption energies indicated the stable adsorption of desflurane on the Cr and Cu modified WS₂ nanosheets. The results also indicated that desflurane adsorption did not change the electronic properties of Cr and Cu modified WS₂ considerably, except for some changes in the band gap interval. Based on spin-polarized calculations, both Cr and Cu modified WS₂ monolayers magnetic and semiconducting properties. These findings suggested that Cr and Cu modified WS₂ nanostructures are brilliant candidates for sensing C₃H₂F₆O molecules.