Peracetic acid: Structural elucidation for applications in wastewater treatment

Autor(es)

da Silva, Wesley Pereira ^[1] ; Carlos, Thayrine Dias ^[1] ; Cavallini, Grasiele Soares ^[1] ; Pereira, Douglas Henrique ^[1]

Afiliação do(s) autor(es)

^[1] Fed Univ Tocantins, Chem Collegiate, Campus Gurupi Badejos, POB 66, BR-77402970 Gurupi, Tocantins - Brazil

• Tipo de documento: Artigo Científico
• Fonte: WATER RESEARCH; v. 168, JAN 1 2020.
• Citações Web of Science: 0

Resumo

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)

• Processo FAPESP: 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais
• Beneficiário: Munir Salomao Skaf
• Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs
• Processo FAPESP: 17/11485-6 - Desenvolvimentos computacionais e teóricos baseados em métodos ab initio e na Teoria do Funcional de Densidade
• Beneficiário: Rogério Custodio
• Modalidade de apoio: Auxílio à Pesquisa - Regular