DFT computations reveal that hydration and doping significantly influence sarin adsorption, suggesting enhanced dissociative pathways.
Using DFT computations, we demonstrate the significant influence of hydration, hydroxylation and doping of TiO 2 (110) on the molecular and dissociative adsorption of the nerve agent, sarin, with dissociative adsorption favored under all conditions.
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Quintero et al. (2025) studied this question.
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