DOI:10.5488/CMP.20.23302 arXiv:1706.07264
Title:
Influence of C6H4(OH)2 isomers on water disinfection by photocatalysis: a computational study
Author(s):
| K. Elmenaouar (MSISM Research Team, Physics Department, Polydisciplinary Faculty of Safi, Cadi Ayyad University, Sidi Bouzid, 46000, Safi, Morocco) , | |
| R. Benbrik (MSISM Research Team, Physics Department, Polydisciplinary Faculty of Safi, Cadi Ayyad University, Sidi Bouzid, 46000, Safi, Morocco) , | |
| A. Aamouche (MSISM Research Team, Physics Department, Polydisciplinary Faculty of Safi, Cadi Ayyad University, Sidi Bouzid, 46000, Safi, Morocco) |
Solar disinfection by photocatalysis is one of the promising methods used for drinking water disinfection. It leads to the destruction of bacteria like Escherichia Coli (E. Coli). In this paper, we compare our theoretical results with experimental ones done previously by A.G. Rincón and his colleagues concerning the order of decay of C6H4(OH)2 isomers in the presence of titanium dioxide TiO2, and show the influence of optical properties of those molecules on E. Coli inactivation. According to the adsorption energy parameter, we find that catechol has the highest adsorption degree on titanium dioxide, followed by resorcinol, and finally hydroquinone. Three dihydroxybenzene isomers absorb photons belonging to ultraviolet (UV) range. The lowest absorption energies of resorcinol, catechol and hydroquinone are respectively 3.42, 4.44 and 4.49 eV.
Key words:
photocatalysis, E. Coli, TiO2, C6H4(OH)2, absorption spectra, quantum ESPRESSO
PACS:
31.15.Ew, 33.80.b, 82.20.Wt, 78.20.Ci, 82.45.Jn, 82.50.Hp
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