Hamidreza Jouypazadeh, Hossein Farrokhpour, Esmail Vessally,

The adsorption of sulfur mustard chemical warfare agent on the Ga12N12 and Ca12O12 nanocages; A systematic DFT study,
Computational and Theoretical Chemistry,

Volume 1230,
2023,
114358,
ISSN 2210-271X,
https://doi.org/10.1016/j.comptc.2023.114358.
(https://www.sciencedirect.com/science/article/pii/S2210271X23003407)

Abstract: This work presents a systematic DFT study of the potential of Ca12O12 and Ga12N12 nanocages for detecting and removing the sulfur mustard. Sulfur mustard was chemically adsorbed on the surface of Ca12O12 and Ga12N12 nanocages. Moreover, the Ga12N12 nanocage exhibited a significantly greater capacity for removing sulfur mustard than Ca12O12 because of stronger sulfur mustard adsorption. QTAIM analysis showed that partial covalent bonds are responsible for the strong sulfur mustard adsorption on Ga12N12, while sulfur mustard adsorbs on Ca12O12 by strong non-covalent interactions. According to NBO, the work function of Ga12N12 nanocage was considerably reduced exposure to sulfur mustard, indicating that Ga12N12 may be a suitable work function type sensor for detecting sulfur mustard. Comparing the UV–visible spectra of bare nanocages with those of the nanocages adsorbing sulfur mustard revealed that the sulfur mustard adsorption didn't visibly alter the spectra of the nanocages but increased the number of absorption lines.
Keywords: Sulfur mustard; Ca12O12; Ga12N12; Adsorption; Work function type sensor; DFT