Influence of C${}_6$H${}_4$(OH)${}_2$ isomers on water disinfection by photocatalysis: a computational study

Abstract

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 C${}_6$H${}_4$(OH)${}_2$ isomers in the presence of titanium dioxide TiO${}_2$, 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.

7 pages, 3 figures, 1 table

References in corpus (3)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• One-dimensional Titanium Dioxide Nanomaterials: Nanotubes
• Turbo charging time-dependent density-functional theory with Lanczos chains