Computational exploration of charge transfer dynamics in dye sensitized SnO2 and ZnS for photocatalytic applications

Document Type : Article

Authors

1 School of Applied Sciences and Humanities, National University of Technology (NUTECH), Islamabad, Pakistan

2 Department of Chemistry, Quaid-i-Azam University, 44000, Islamabad, Pakistan

Abstract

A computational study of some novel charge transfer complexes, prepared by the adsorption of dyes on SnO2 and ZnS was carried out using semiempirical PM3 method. The two natural dyes, 1S,3R,4R,5R-3-(3,4-dihydroxyphenyl)acryloyloxy)-1,4,5-trihydroxycyclohexane carboxylic acid (DTC) and 2-Phenyl-4H-chromen-4-one (PHC) were adsorbed independently on to 1×1×1 SnO2 and ZnS crystals to form SnO2-DTC, SnO2‌-DTC-PHC and ZnS-DTC adsorption complexes. The theoretical electronic absorption spectra calculated via PM3 method revealed a large bathochromic shift to 958 nm and 577 nm for SnO2-DTC and SnO2-DTC-PHC, respectively, indicating the formation of charge transfer complex. Moreover, the bandgap was reduced to 1.29 and 2.15 eV as compared to 3.4 eV of pristine SnO2. Subsequently the adsorption of DTC on ZnS was accomplished and calculations were performed to determine the spectroscopic properties of the complex, where a considerable red shift was observed for ZnS-DTC as well. The semiempirical PM3 calculations evidenced stability of SnO2-DTC, SnO-DTC-PHC and ZnS-DTC as predicted from negative adsorption energy values. The positions of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) as obtained from single point energy calculations, were concomitant with proposed photocatalytic mechanisms.

Keywords

References

References:
[1]          Ghosh, M.  Chowdhury, P. and Ray, A. K."Photocatalytic activity of aeroxide TiO2 sensitized by natural dye extracted from mangosteen peel," Catalysts, 10(8), pp. 917 (2020).
[2]          T Takeshita, T., "Computational study of cresyl violet covalently attached to the silane coupling agents: application to TiO2-based photocatalysts and dye-sensitized solar cells", Nanomaterials, 10 (10), pp. 1958 (2020).
[3]          Sappati, S.,  George, L., Swamy, V. P., Devi, R. N., and Ghosh, P. "Descriptors to predict dye‐sensitized semiconductor based photocatalyst for hydrogen evolution reaction", ChemCatChem, 11(24), pp. 6460-6466 (2019).
[4]          Oshima, T., Nishioka, S., Kikuchi, Y., Hirai, S., Yanagisawa, K. I., Eguchi, M., Miseki, Y., Yokoi, T., Yui, T.,  and Kimoto, K. "An artificial Z-scheme constructed from dye-sensitized metal oxide nanosheets for visible light-driven overall water splitting", J. Am. Chem. Soc., 142(18), pp. 8412-8420 (2020).
[5]          Genc, E., Coskun, H., Yanalak, G., Aslan, E., Ozel, F., and Patir, I.H. "Dye-sensitized photocatalytic hydrogen evolution by using copper-based ternary refractory metal chalcogenides", Int. J. Hydrog. Energy, 45(32), pp. 15915-15923 (2020)..
[6]          Samuel, J.J., and Yam, F. "Photocatalytic degradation of methylene blue under visible light by dye sensitized titania", Mater. Res. Express, 7(1), pp. 015051 (2020).
[7]          Kumar, S.G., and Rao, K.K., "Comparison of modification strategies towards enhanced charge carrier separation and photocatalytic degradation activity of metal oxide semiconductors (TiO2, WO3 and ZnO)", Appl. Surf. Sci.,  391(B), pp. 124-148 (2017)..
[8]          Kumar, S., Kumar, A., Kumar, A. and Krishnan, V. "Nanoscale zinc oxide based heterojunctions as visible light active photocatalysts for hydrogen energy and environmental remediation", Catal. Rev, 62(3), pp. 346-405 (2020).
[9]          Nimpoeno, W. A., Lintang, H. O., and Yuliati, L., "Methyl red dye-sensitized zinc oxide as photocatalyst for phenol degradation under visible light", AIP Conf. Proc., American Institute of Physics, US, pp. 020048 (2020)..
[10]        Esmaili, Z., Nazar, A.S., and Farhadian, M. "Degradation of furfural in contaminated water by titanium and iron oxide nanophotocatalysts based on the natural zeolite (clinoptilolite)", Sci. Iran., 24(3), pp. 1221-1229 (2017).
[11]        Rahim, S., Ghamsari, M. S., and Radiman, S., "Surface modification of titanium oxide nanocrystals with PEG", Sci. Iran., 19(3), pp. 948-953 (2012).
[12]        Han, Z., Fei, J., Li, J., Deng, Y., Lv, M., Zhao, J., Wang, C., and Zhao, X. "Enhanced dye-sensitized photocatalysis for water purification by an alveoli-like bilayer Janus membrane", Chem. Eng. J., 407, pp. 127214, (2021).
[13]        Karthikeyan, C., Arunachalam, P., Ramachandran, K., Al-Mayouf, A. M. and Karuppuchamy, S. "Recent advances in semiconductor metal oxides with enhanced methods for solar photocatalytic applications", J. Alloys Compd., 828, pp. 154281 (2020).
[14]        Tahir, M., Tasleem, S., and Tahir, B. "Recent development in band engineering of binary semiconductor materials for solar driven photocatalytic hydrogen production", Int. J. Hydrog. Energy, 45(32), pp. 15985-16038 (2020).
[15]        Gaidi, M., Daoudi, K., Columbus, S., Hajjaji, A., El Khakani, M. A. and Bessais, B. "Enhanced photocatalytic activities of silicon nanowires/graphene oxide nanocomposite: Effect of etching parameters", J. Environ. Sci., 101, pp. 123-134 (2021).
[16]        Munir, S., Khan, B., Abdullah, A., Khan, S., Naz, S., Wali, Q., Tabbasam,N. "Computational investigations of a novel charge transfer complex for potential application in dye-sensitized solar cells," Iran. J. Chem. Chem. Eng.,  39 (6), pp. 19-27 (2020).
[17]        Maurya, I.C.  Singh, S.  Srivastava, P. Maiti, B. and Bahadur, L."Natural dye extract from Cassia fistula and its application in dye-sensitized solar cell: Experimental and density functional theory studies," Opt. Mater., 90, pp. 273-280 (2019).
[18]        Beni, A. S. Zarandi, M. Hosseinzadeh, B. and Chermahini, A. N."Density functional theory study of carbazole dyes: Potential application of carbazole dyes in dye-sensitized solar cells," J. Mol. Struct., 1164, pp. 155-163 (2018).
[19]        AL-Temimei F.A.  and Alkhayatt, A.H.O. "A DFT/TD-DFT investigation on the efficiency of new dyes based on ethyl red dye as a dye-sensitized solar cell light-absorbing material," Optik, 208, pp. 163920 (2020).
[20]        Sarangi, S. Pradhan, G. K. and Samal, D.  "Bandgap engineering in SnO2 by Pb doping," J. Alloys Compd., 762, pp. 16-20, (2018).
[21]        Ndiaye, A. Dioum, A. Oprea, C. I.  Dumbrava, A.  Lungu, J. Georgescu, A. Moscalu, F. Gîrţu, M. A.  Beye, A. C. and Youm, I. "A Combined Experimental and Computational Study of Chrysanthemin as a Pigment for Dye-Sensitized Solar Cells," Molecules, 26(1), pp. 225 (2021).
[22]        Cai, Z. Sun, Y. Liu, W. Pan, F. Sun, P. and Fu, J. "An overview of nanomaterials applied for removing dyes from wastewater," Environ. Sci. Pollut. Res.,  24(19), pp. 15882-15904 (2017).
[23]        Ferrere, S.  Zaban, A. and Gregg, B.A."Dye sensitization of nanocrystalline tin oxide by perylene derivatives," J. Phys. Chem. B., 101(23), pp. 4490-4493 (1997).
[24]        Oprea, C. I.  Panait, P. Lungu, J. Stamate, D. Dumbravă, A. Cimpoesu, F. and Gîrţu, M. A.  "DFT study of binding and electron transfer from a metal-free dye with carboxyl, hydroxyl, and sulfonic anchors to a titanium dioxide nanocluster," Int. J. Photoenergy, 2013, pp. 893850 (2013).
[25]        Wei, X. Dong, C. Chen, Z. Xiao, K.  and Li, X. "A DFT study of the adsorption of O 2 and H 2 O on Al (111) surfaces," RSC advances, 6(61), pp. 56303-56312 (2016).
[26]        Abbasi, A. "Adsorption of phenol, hydrazine and thiophene on stanene monolayers: a computational investigation," Synt. Met., 247, pp. 26-36 (2019).
[27]        Gómez, E.d.V. Amaya-Roncancio, S. Avalle, L.B. Linares, D.H. and Gimenez, M.C.  "DFT study of adsorption and diffusion of atomic hydrogen on metal surfaces," Appl. Surf. Sci., 420, pp. 1-8 (2017).
[28]        Boschloo, G. "Improving the performance of dye-sensitized solar cells," Front. Chem., 7, pp. 77, (2019)..
[29]        Munir, S., Shah, S. M., Hussain, H. and Siddiq, M. "Adsorption of porphyrin and carminic acid on TiO2 nanoparticles: A photo-active nano-hybrid material for hybrid bulk heterojunction solar cells", J. Photochem. Photobiol. B, 153, pp. 397-404 (2015).
[30]        Xu, Q.  Zhang, L. Cheng, B.  Fan, J. and Yu, J.  "S-scheme heterojunction photocatalyst," Chem,  6(7), pp. 1543-1559 (2020).
Scientia Iranica
Volume 29, Issue 3
Transactions on Chemistry (C)
May and June 2022
Pages 1330-1337

Files

Share

How to cite

Statistics