| Full text | |
| Author(s): |
da Silva, Wesley Pereira
[1]
;
Carlos, Thayrine Dias
[1]
;
Cavallini, Grasiele Soares
[1]
;
Pereira, Douglas Henrique
[1]
Total Authors: 4
|
| Affiliation: | [1] Fed Univ Tocantins, Chem Collegiate, Campus Gurupi Badejos, POB 66, BR-77402970 Gurupi, Tocantins - Brazil
Total Affiliations: 1
|
| Document type: | Journal article |
| Source: | WATER RESEARCH; v. 168, JAN 1 2020. |
| Web of Science Citations: | 0 |
| Abstract | |
Peracetic acid (PM) 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 PM in acidic medium indicated that the low energy difference involved in the mechanism's stages is responsible for the equilibrium between PAA and H2O2. The structural and electronic comparison of PM with H2O2 showed that the O-O bond length of PM is longer than that of H2O2 and is also weaker, therefore may demonstrate greater efficiency in advanced oxidative processes by photocatalysis. (C) 2019 Elsevier Ltd. All rights reserved. (AU) | |
| FAPESP's process: | 13/08293-7 - CCES - Center for Computational Engineering and Sciences |
| Grantee: | Munir Salomao Skaf |
| Support Opportunities: | Research Grants - Research, Innovation and Dissemination Centers - RIDC |
| FAPESP's process: | 17/11485-6 - Computational and theoretical developments based on ab initio methods and the Density Functional Theory |
| Grantee: | Rogério Custodio |
| Support Opportunities: | Regular Research Grants |