Peracetic acid: Structural elucidation for applications in wastewater treatment.

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ID: 58787
2019
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Abstract
Peracetic acid (PAA) is an oxidizer widely used for the sterilization of equipment in hospitals, pharmaceutical, cosmetic and food industries and also for water and wastewater disinfection. Even with its increasing applications, there have been no previous theoretical studies that explain the experimental results based on its molecular behavior. In this context, this work used calculations based on the density functional theory (DFT) combined with experimental results to elucidate the decomposition mechanisms of PAA for predicting its stability and the possible products generated from its decomposition. The results obtained showed that the protonation of PAA promoted its spontaneous decomposition in acetic acid and molecular oxygen. The hydrolysis mechanism of PAA in acidic medium indicated that the low energy difference involved in the mechanism's stages is responsible for the equilibrium between PAA and HO. The structural and electronic comparison of PAA with HO showed that the O-O bond length of PAA is longer than that of HO and is also weaker, therefore may demonstrate greater efficiency in advanced oxidative processes by photocatalysis.
Reference Key
da-silva2019peraceticwater Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors da Silva, Wesley Pereira;Carlos, Thayrine Dias;Cavallini, Grasiele Soares;Pereira, Douglas Henrique;
Journal Water research
Year 2019
DOI
S0043-1354(19)30917-0
URL
Keywords
Density functional theory reaction mechanism peracetic acid spontaneous decomposition

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