Heterogeneous Catalysis and Advanced Oxidation Processes (AOPs) for Environmental Protection (VOC Oxidation, Air and Water Purification)

Fiorenza, Roberto

doi:10.3390/catal12030317

Cited by 5 publications

(1 citation statement)

References 14 publications

(15 reference statements)

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“…Thermal catalysis and Advanced Oxidation Processes (AOPs, including photocatalysis, Fenton oxidation, electrochemical oxidation, etc.) offer efficient solutions for eliminating low-concentration gaseous and liquid VOCs [15][16][17]. Thermal catalysis, a conventional method that offers a path to surmount the thermodynamic barrier through heating, enjoys advantages such as economic viability, cost-effectiveness, and minimal secondary pollutant generation [18][19][20].…”

Section: Introductionmentioning

confidence: 99%

A theoretical study on toluene oxidization by OH radical

Mao,

Yang,

Liu

et al. 2024

BMC Chemistry

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Toluene, a prominent member of volatile organic compounds (VOCs), exerts a substantial adverse influence on both human life and the environment. In the context of advanced oxidation processes, the ·OH radical emerges as a highly efficient oxidant, pivotal in the elimination of VOCs. This study employs computational quantum chemistry methods (G4MP2//B3LYP/6-311++G(d,p)) to systematically investigate the degradation of toluene by ·OH radicals in an implicit solvent model, and validates the rationale of choosing a single-reference method using T1 diagnostics. Our results suggest three possible reaction mechanisms for the oxidation of toluene by ·OH: firstly, the phenyl ring undergoes a hydrogen abstraction reaction followed by direct combination with ·OH to form cresol; secondly, ·OH directly adds to the phenyl ring, leading to ring opening; thirdly, oxidation of sidechain to benzoic acid followed by further addition and ring opening. The last two oxidation pathways involve the ring opening of toluene via the addition of ·OH, significantly facilitating the process. Therefore, both pathways are considered feasible for the degradation of toluene. Subsequently, the UV-H2O2 system was designed to induce the formation of ·OH for toluene degradation and to identify the optimal reaction conditions. It was demonstrated that ·OH and 1O2 are the primary active species for degrading toluene, with their contribution ranking as ·OH > 1O2. The intermediates in the mixture solution after reactions were characterized using GC–MS, demonstrating the validity of theoretical predictions. A comparative study of the toluene consumption rate revealed an experimental comprehensive activation energy of 10.33 kJ/mol, which is consistent with the preliminary activation energies obtained via theoretical analysis of these three mechanisms (0.56 kJ/mol to 13.66 kJ/mol), indicating that this theoretical method can provide a theoretical basis for experimental studies on the oxidation of toluene by ·OH.

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