2,4‐dinitroanisole transformation during advanced oxidation with ultraviolet light emitting diodes and hydrogen peroxide
Abstract
This study investigated the kinetics and reaction mechanisms associated with advanced oxidation of 2,4‐dinitroanisole (DNAN) with light emitting diodes (LEDs) in the UV/H2O2 process. The pseudo first‐order reaction rate constants for DNAN oxidation depended on the H2O2/DNAN molar ratio and were between 0.017 and 0.026 min−1. Hydroxyl radical scavenging was strongly implicated by the experimental results. High mass spectrophotometric chromatograms showed the presence of several by‐products, including three with ecotoxicity that is greater than that of DNAN. Transformation pathways were analysed using Density Functional Theory (DFT), which helped to predict the presence of experimentally detected DNAN by‐products by considering Mulliken charges. This study is the first to elucidate DNAN transformation mechanisms using both experimental studies and computational chemistry.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Sep 17, 2022
- Source ID
- 10.1111/wej.12825
Entities
People
- Abinash Agrawal
- Adam C. Burdsall
- Jaya Das Schober
- John E. Stubbs
- Willie F. Harper
Organizations
- Air Force Institute of Technology
- Oak Ridge Institute for Science and Education
- United States Air Force
- United States Department of Energy
- Wright State University