TiO2 ile polipirol arasındaki moleküller arası etkileşimlerin DFT yöntemi ile yeni bir açıklama

Emine Esra Kasapbaşı

doi:10.46373/hafebid.979973

Research Article

TiO2 ile polipirol arasındaki moleküller arası etkileşimlerin DFT yöntemi ile yeni bir açıklama

Year 2021, , 173 - 192, 30.09.2021

Emine Esra Kasapbaşı

https://doi.org/10.46373/hafebid.979973

Abstract

Su, havadaki gazlar ve uçucu organik kirleticilerin verimli fotokatalitik bozunması için,TiO2 (titanyum dioksit) esaslı katalizörlerin fotokatalitik uygulamaları önem taşımaktadır. TiO2 yapısı sadece UV-ışığı ile etkileşime girebilmesi nedeni ile güneş ışığındaki etkinliği azdır. Farklı atomlar ile (Fe, C, N, Se) katkılandırılarak veya iletken polimerler ile modifiye edilerek güneş ışığındaki etkinliklerinin arttırılması sağlanabilir. Atomlar ile katkılandırılmaları ile ilgili literatürde birçok çalışma yer almasına rağmen iletken polimerler ile modifiye edilmeleri son zamanlarda incelenmeye başlanmıştır.
Bu çalışmada da TiO2 pirol halkaları ile modifiye edilerek elde edilen kompozitlerin optik, elektronik yapıları, etkileşimdeki yüzeyleri ve PPy- TiO2 arasındaki yük transfer özellikleri DFT, TDDFT yöntemleri kullanılarak açıklanmaya çalışılmıştır. Yapılan hesaplamaların sonucunda TiO2 yüzey alanı arttıkça PPy-TiO2 arasındaki etkileşimlerin daha fazla olduğu ve elde edilen kompozitin fotokatalitik etkinliğinin yüksek olduğu gözlenmektedir.

Keywords

TiO2, DFT, polipirol, fotokatalizör

Supporting Institution

Bu çalışmada yapılan tüm DFT hesaplamaları NCSU yüksek performanslı grid bilgisayar merkezinde yapılmıştır (http://www.ncsu.edu/itd/hpc/main.php).

References

1. Krebs F.C., Polymer solar cell modules prepared using roll-to-roll methods; knife-over-edge coating, slot-die coating and screen printing, Sol. Energy Mater. Sol. Cells, 93, 465-475, 2009.
2. Haggenmueller R., Gommans H., Rinzler A., Fischer J.E., Winey K., Aligned single-wall carbon nanotubes in composites by melt processing methods, Chem. Phys. Lett. 330, 219-225, 2000.
3. Jin Z., Pramoda K., Xu G., Goh S.H., Dynamic mechanical behavior of meltprocessed multi-walled carbon nanotube/poly (methyl methacrylate) composites, Chem. Phys. Lett. 337 43-47, 2001.
4. Fahlman M., Beljonne D., L€ogdlund M., Friend R., Holmes A., Bredas J.L., Salaneck W., Experimental and theoretical studies of the electronic structure of Na-doped poly (para-phenylenevinylene), Chem. Phys. Lett. 214, 327-332, 1993.
5. KASAPBASI E. E., Theoretıcal Study Of The Carbone(IV) Doped Anatase Surfaces Of TiO2, International Journal of Electronics; Mechanical and Mechatronics Engineering 3 (4), 653-660, 2013.
6. Mills A., Hunte S. L., An overview of semiconductor photocatalysis, J. Photochem. Photobiol. A. 108 1–35, 1997.
7. Ollis D.F., Pelizzetti E., Serpone N., Destruction of water contaminants, Environ. Sci. Technol. 25 1523–1529, 1991.
8. Bahnemann D.W., Bockelmann D., Goslich R., Mechanistic studies of water detoxification in illuminated TiO2 suspensions, Sol. Energy Mater. 24, 564-583, 1991.
9. Fujishima A., Honda K., Electrochemical photolysis of water at a semiconductor electrode, Nature, 238, 37, 1972.
10. Bahnemann D.W., Bockelmann D., Goslich R., Hilgendorff M., Photocatalytic detoxification of polluted aquifers - novel catalysts and solar applications, Aquatic and surface photochemistry,349-367, 1994.
11. Pichat P., G. Ertl, H. Knozinger, J. Weitkamp (Eds.), Handbook of Heterogeneous Photo-Catalysis, vol. 4, , 2111, VCH, Weinheim, Germany 1997.
12. Reddy K.R., Jeong H.M., Youngil L., Raghu A.V., Synthesis of MWCNTs‐core/thiophene polymer‐sheath composite nanocables by a cationic surfactant‐assisted chemical oxidative polymerization and their structural properties, Journal of Polymer Science PartA: Polymer Chemistry 48, 1477–1484, 2010.
13. Reddy K.R., Lee K.P., Gopalan A.I., Self-Assembly Approach for the Synthesis of Electro-Magnetic Functionalized Fe3O4/Polyaniline Nanocomposites: Effect of Dopant on the Properties, Colloids and Surfaces A: Physicochemicaland Engineering Aspects 320, 49–56, 2008.
14. Reddy K. R. , Kumar B., Rana S.,. Tevtia A.K., Singh R. P., Synthesis and characterization of hindered amine light stabilizers based on end functionalization of polypropylene, Journal of applied polymer science 104 (3) 1596-1602, 2007.
15. Hassan M., Reddy K.R., Haque E., Faisal S.N., Ghasemi S., Minett A.I., Gomes V.G., Hierarchical assembly of graphene/polyaniline nanostructures to synthesize free-standing supercapacitor electrode, Composites Science and Technology 98, 1–8, 2014.
16. Park O.K., Hahm M.G., Lee S., Joh H.I., Na S.I., Vajtai R., Lee J.H., Ku B.C., Ajayan P.M., In Situ Synthesis of Thermochemically Reduced Graphene Oxide Conducting Nanocomposites, Nano Letters 12 1789–1793, 2012.
17. Plonska-Brzezinska M.E., Breczko J., Palys B., Echegoyen L., The electrochemical properties of nanocomposite films obtained by chemical in situ polymerization of aniline and carbon nanostructures, Chem. Phys. Chem., 14, 116–124, 2013.
18. Xia Y., Li T., Ma C., Gao C., Au/montmorillonite/polyaniline nanoflakes: facile fabrication by self-assembly and application as catalyst, J. Chen, RSC Advances, 4, 20516–20520, 2014.
19. Zhang H., Zong R., Zhu Y., Photocorrosion Inhibition and Photoactivity Enhancement for Zinc Oxide via Hybridization with Monolayer Polyaniline, Journal of Physical Chemistry C, 113, 4605–4611, 2009.
20. Reddy K.R., Hassan M, Gomes VG, Hybrid nanostructures based on titanium dioxide for enhanced photocatalysis Applied Catalysis A: General, 489, 1–16, 2015.
21. Deng F., Li Y., Luo X., Yang L., Tu X., Preparation of conductive polypyrrole/TiO2 nanocomposite via surface molecular imprinting technique and its photocatalytic activity under simulated solar light irradiation, Colloids and Surfaces A, 395, 183–189, 2012.
22. Li X., Sun J., He G., Macroporous polypyrrole-TiO2 composites with improved photoactivity and electrochemical sensitivity, Journal of Colloid and Interface Science, 411, 34–40,2013.
23. Dimitrijevic N.M., Tepavcevic S., Liu Y., Rajh T., Silver C. S., Tiede M.D., Nanostructured TiO2/Polypyrrole for Visible Light Photocatalysis, Phys. Chem. C 117, 15540−15544, 2013.
24. Ullah H., Inter- molecular interaction in polyprrole/TiO2: a DFT study, Journal of Alloys and Compounds 692, 140-148, 2017.

A new explanation to intermolecular interaction between TiO2 to polypyrrole by DFT

Year 2021, , 173 - 192, 30.09.2021

Emine Esra Kasapbaşı

https://doi.org/10.46373/hafebid.979973

Abstract

Keywords

Tio2, DFT, polipirol, fotokatalizör

References

1. Krebs F.C., Polymer solar cell modules prepared using roll-to-roll methods; knife-over-edge coating, slot-die coating and screen printing, Sol. Energy Mater. Sol. Cells, 93, 465-475, 2009.
2. Haggenmueller R., Gommans H., Rinzler A., Fischer J.E., Winey K., Aligned single-wall carbon nanotubes in composites by melt processing methods, Chem. Phys. Lett. 330, 219-225, 2000.
3. Jin Z., Pramoda K., Xu G., Goh S.H., Dynamic mechanical behavior of meltprocessed multi-walled carbon nanotube/poly (methyl methacrylate) composites, Chem. Phys. Lett. 337 43-47, 2001.
4. Fahlman M., Beljonne D., L€ogdlund M., Friend R., Holmes A., Bredas J.L., Salaneck W., Experimental and theoretical studies of the electronic structure of Na-doped poly (para-phenylenevinylene), Chem. Phys. Lett. 214, 327-332, 1993.
5. KASAPBASI E. E., Theoretıcal Study Of The Carbone(IV) Doped Anatase Surfaces Of TiO2, International Journal of Electronics; Mechanical and Mechatronics Engineering 3 (4), 653-660, 2013.
6. Mills A., Hunte S. L., An overview of semiconductor photocatalysis, J. Photochem. Photobiol. A. 108 1–35, 1997.
7. Ollis D.F., Pelizzetti E., Serpone N., Destruction of water contaminants, Environ. Sci. Technol. 25 1523–1529, 1991.
8. Bahnemann D.W., Bockelmann D., Goslich R., Mechanistic studies of water detoxification in illuminated TiO2 suspensions, Sol. Energy Mater. 24, 564-583, 1991.
9. Fujishima A., Honda K., Electrochemical photolysis of water at a semiconductor electrode, Nature, 238, 37, 1972.
10. Bahnemann D.W., Bockelmann D., Goslich R., Hilgendorff M., Photocatalytic detoxification of polluted aquifers - novel catalysts and solar applications, Aquatic and surface photochemistry,349-367, 1994.
11. Pichat P., G. Ertl, H. Knozinger, J. Weitkamp (Eds.), Handbook of Heterogeneous Photo-Catalysis, vol. 4, , 2111, VCH, Weinheim, Germany 1997.
12. Reddy K.R., Jeong H.M., Youngil L., Raghu A.V., Synthesis of MWCNTs‐core/thiophene polymer‐sheath composite nanocables by a cationic surfactant‐assisted chemical oxidative polymerization and their structural properties, Journal of Polymer Science PartA: Polymer Chemistry 48, 1477–1484, 2010.
13. Reddy K.R., Lee K.P., Gopalan A.I., Self-Assembly Approach for the Synthesis of Electro-Magnetic Functionalized Fe3O4/Polyaniline Nanocomposites: Effect of Dopant on the Properties, Colloids and Surfaces A: Physicochemicaland Engineering Aspects 320, 49–56, 2008.
14. Reddy K. R. , Kumar B., Rana S.,. Tevtia A.K., Singh R. P., Synthesis and characterization of hindered amine light stabilizers based on end functionalization of polypropylene, Journal of applied polymer science 104 (3) 1596-1602, 2007.
15. Hassan M., Reddy K.R., Haque E., Faisal S.N., Ghasemi S., Minett A.I., Gomes V.G., Hierarchical assembly of graphene/polyaniline nanostructures to synthesize free-standing supercapacitor electrode, Composites Science and Technology 98, 1–8, 2014.
16. Park O.K., Hahm M.G., Lee S., Joh H.I., Na S.I., Vajtai R., Lee J.H., Ku B.C., Ajayan P.M., In Situ Synthesis of Thermochemically Reduced Graphene Oxide Conducting Nanocomposites, Nano Letters 12 1789–1793, 2012.
17. Plonska-Brzezinska M.E., Breczko J., Palys B., Echegoyen L., The electrochemical properties of nanocomposite films obtained by chemical in situ polymerization of aniline and carbon nanostructures, Chem. Phys. Chem., 14, 116–124, 2013.
18. Xia Y., Li T., Ma C., Gao C., Au/montmorillonite/polyaniline nanoflakes: facile fabrication by self-assembly and application as catalyst, J. Chen, RSC Advances, 4, 20516–20520, 2014.
19. Zhang H., Zong R., Zhu Y., Photocorrosion Inhibition and Photoactivity Enhancement for Zinc Oxide via Hybridization with Monolayer Polyaniline, Journal of Physical Chemistry C, 113, 4605–4611, 2009.
20. Reddy K.R., Hassan M, Gomes VG, Hybrid nanostructures based on titanium dioxide for enhanced photocatalysis Applied Catalysis A: General, 489, 1–16, 2015.
21. Deng F., Li Y., Luo X., Yang L., Tu X., Preparation of conductive polypyrrole/TiO2 nanocomposite via surface molecular imprinting technique and its photocatalytic activity under simulated solar light irradiation, Colloids and Surfaces A, 395, 183–189, 2012.
22. Li X., Sun J., He G., Macroporous polypyrrole-TiO2 composites with improved photoactivity and electrochemical sensitivity, Journal of Colloid and Interface Science, 411, 34–40,2013.
23. Dimitrijevic N.M., Tepavcevic S., Liu Y., Rajh T., Silver C. S., Tiede M.D., Nanostructured TiO2/Polypyrrole for Visible Light Photocatalysis, Phys. Chem. C 117, 15540−15544, 2013.
24. Ullah H., Inter- molecular interaction in polyprrole/TiO2: a DFT study, Journal of Alloys and Compounds 692, 140-148, 2017.

There are 24 citations in total.

Details

Primary Language	Turkish
Journal Section	Articles
Authors	Emine Esra Kasapbaşı
Publication Date	September 30, 2021
Published in Issue	Year 2021

Cite

APA	Kasapbaşı, E. E. (2021). TiO2 ile polipirol arasındaki moleküller arası etkileşimlerin DFT yöntemi ile yeni bir açıklama. Haliç Üniversitesi Fen Bilimleri Dergisi, 4(2), 173-192. https://doi.org/10.46373/hafebid.979973

Article Files

Full Text

T. C. Haliç Üniversitesi Fen Bilimleri Dergisi