Photocatalytic decolorization of azo dyes on TiO 2 : Prediction of mechanism via conceptual DFT
Yazarlar (2)
Doç. Dr. Ümit Nazlı TÜRKTEN Yıldız Teknik Üniversitesi, Türkiye
Zekiye Cinar Yıldız Teknik Üniversitesi
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Catalysis Today (Q2) | ||
| Dergi ISSN | 0920-5861 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI | ||
| Makale Dili | İngilizce | Basım Tarihi | 06-2017 |
| Kabul Tarihi | 12-04-2026 | Yayınlanma Tarihi | – |
| Cilt / Sayı / Sayfa | 287 / 1 / 169–175 | DOI | 10.1016/j.cattod.2017.01.019 |
| Makale Linki | http://dx.doi.org/10.1016/j.cattod.2017.01.019 | ||
| Özet |
| The aim of this study is to develop a shortcut method to predict the intermediates and the mechanism of decolorization reactions of azo dyes. To this purpose, Reactive Red 195 (RR195) was chosen as the representative member of azo dyes and photocatalytic decolorization reaction of RR195 in the presence of TiO2 under UV-A light irradiation was investigated. TiO2 was synthesized by an acid-catalyzed sol-gel method from an alkoxide precursor and characterized by XRD, XPS, ESEM-EDX and BET measurements. The decolorization reaction was monitored by UV–vis, FTIR, GC–MS and ESEM-EDX techniques. Conceptual Density Functional Theory was applied to the degradation reaction of the target molecule and reactivity descriptors were calculated by means of DFT/B3LYP/6-31G* level of theory. Eventually, the reactive sites of the molecule for radical dotOH radical attack were determined and the reaction … |
| Anahtar Kelimeler |
| Conceptual Density Functional Theory | DFT reactivity descriptors | Photocatalysis | Reactive Red 195 | TiO2 nanoparticles |
Science Direct
Photocatalytic decolorization of azo dyes on TiO 2 : Prediction of mechanism via conceptual DFT
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 51 |
| Scopus | 9 |