Theoretical study on the sequential reduction and oxidation mechanism for tetrabromobisphenol A degradation under photocatalytic UV/Fenton conditions
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| 024 | 7 | 0 | |a 10.1007/s00214-014-1604-4 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-014-1604-4 | ||
| 245 | 0 | 0 | |a Theoretical study on the sequential reduction and oxidation mechanism for tetrabromobisphenol A degradation under photocatalytic UV/Fenton conditions |h [Elektronische Daten] |c [Xiao Huang, Liang Peng, Shaopeng Li, Feng Gu] |
| 520 | 3 | |a DFT calculations in both gaseous phase and solution are carried out to investigate the degradation mechanism of tetrabromobisphenol A (TBBPA) under photocatalytic UV/Fenton conditions. It is found that there exist reductive process and oxidative process. Our calculations show that the reductive process is caused by a conduction band (CB) photoelectron e CB − to make the C-Br bond broken, while the oxidative process is due to ·OH radical attacking three possible sites of TBBPA to form different intermediates. In the reductive process, the reduction of TBBPA by a photoelectron e CB − is coupled with C-Br bond cleavage, and the formation of tribromobisphenol A radical (IM3) is the rate-determining step to form the reduction product tribromobisphenol A (P1), where in the experiment (Zhong et al. Water Res 46(15):4633-4644, 2012), mechanism being proposed as ·OH radical attacking C-Br bond. In the oxidative process, abstracting hydrogen atom by ·OH radical is the most plausible reaction to form 2,2-bis(3,5-dibromo-4-hydroxyphenyl)propane radical (IM4). IM4 can receive a conduction band electron e CB − to yield 2,2-bis(3,5-dibromo-4-hydroxyphenyl)propane carbanion (IM4′), followed by a C-C bond breaking reaction, resulting in the formation of P2 and 3,5-dibromophenol carbanion (IM5′). | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2014 | ||
| 690 | 7 | |a TBBPA |2 nationallicence | |
| 690 | 7 | |a Photoelectron reduction |2 nationallicence | |
| 690 | 7 | |a Oxidation |2 nationallicence | |
| 690 | 7 | |a Degradation mechanism |2 nationallicence | |
| 690 | 7 | |a DFT |2 nationallicence | |
| 700 | 1 | |a Huang |D Xiao |u School of Chemistry and Environment, South China Normal University, Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, 510006, Guangzhou, China |4 aut | |
| 700 | 1 | |a Peng |D Liang |u School of Chemistry and Environment, South China Normal University, Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, 510006, Guangzhou, China |4 aut | |
| 700 | 1 | |a Li |D Shaopeng |u School of Chemistry and Environment, South China Normal University, Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, 510006, Guangzhou, China |4 aut | |
| 700 | 1 | |a Gu |D Feng |u School of Chemistry and Environment, South China Normal University, Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, 510006, Guangzhou, China |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/2(2015-02-01), 1-12 |x 1432-881X |q 134:2<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-014-1604-4 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-014-1604-4 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Huang |D Xiao |u School of Chemistry and Environment, South China Normal University, Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, 510006, Guangzhou, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Peng |D Liang |u School of Chemistry and Environment, South China Normal University, Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, 510006, Guangzhou, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Li |D Shaopeng |u School of Chemistry and Environment, South China Normal University, Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, 510006, Guangzhou, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Gu |D Feng |u School of Chemistry and Environment, South China Normal University, Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, 510006, Guangzhou, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/2(2015-02-01), 1-12 |x 1432-881X |q 134:2<1 |1 2015 |2 134 |o 214 | ||