Influence of C₆H₄(OH)₂ isomers on water disinfection by photocatalysis: a computational study
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 collea...
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irk-123456789-1569932019-06-20T01:26:58Z Influence of C₆H₄(OH)₂ isomers on water disinfection by photocatalysis: a computational study Elmenaouar, K. Benbrik, R. Aamouche, A. 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 Сонячна дезинфекцiя шляхом фотокаталiзу є одним з обiцяючих методiв, що використовується для очистки питної води. Вона веде до руйнування таких бактерiй як Escherichia Coli (E. Coli ). В цiй статтi ми порiвнюємо нашi теоретичнi результати з експериментальними, якi отримав ранiше А.Г. Рiнкон i його колеги стосовно ступеня розпаду C₆H₄(OH)₂ iзомерiв в присутностi дiоксиду титану TiO₂ i щодо впливу оптичних властивостей тих молекул на iнактивацiю E. Coli. Згiдно параметра енергiї адсорбцiї, ми знайшли, що катехол має найвищу ступiнь адсорбцiї на дiоксидi титану, пiсля якого iде резорцин i, накiнець, гiдрохiнон. Три з iзомерiв дигiдроксибензолу абсорбують фотони, якi належать до ультрафiолетового дiапазону. Найнижчi енергiї абсорбцiї резорцину, катехолу i гiдрохiнону є, вiдповiдно, 3.42, 4.44 and 4.49 еВ. 2017 Article Influence of C₆H₄(OH)₂ isomers on water disinfection by photocatalysis: a computational study/ K. Elmenaouar, R. Benbrik, A. Aamouche // Condensed Matter Physics. — 2017. — Т. 20, № 2. — С. 23302: 1–7. — Бібліогр.: 37 назв. — англ. 1607-324X PACS: 31.15.Ew, 33.80.b, 82.20.Wt, 78.20.Ci, 82.45.Jn, 82.50.Hp DOI:10.5488/CMP.20.23302 arXiv:1706.07264 http://dspace.nbuv.gov.ua/handle/123456789/156993 en Condensed Matter Physics Інститут фізики конденсованих систем НАН України |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine |
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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 |
| format |
Article |
| author |
Elmenaouar, K. Benbrik, R. Aamouche, A. |
| spellingShingle |
Elmenaouar, K. Benbrik, R. Aamouche, A. Influence of C₆H₄(OH)₂ isomers on water disinfection by photocatalysis: a computational study Condensed Matter Physics |
| author_facet |
Elmenaouar, K. Benbrik, R. Aamouche, A. |
| author_sort |
Elmenaouar, K. |
| title |
Influence of C₆H₄(OH)₂ isomers on water disinfection by photocatalysis: a computational study |
| title_short |
Influence of C₆H₄(OH)₂ isomers on water disinfection by photocatalysis: a computational study |
| title_full |
Influence of C₆H₄(OH)₂ isomers on water disinfection by photocatalysis: a computational study |
| title_fullStr |
Influence of C₆H₄(OH)₂ isomers on water disinfection by photocatalysis: a computational study |
| title_full_unstemmed |
Influence of C₆H₄(OH)₂ isomers on water disinfection by photocatalysis: a computational study |
| title_sort |
influence of c₆h₄(oh)₂ isomers on water disinfection by photocatalysis: a computational study |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2017 |
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http://dspace.nbuv.gov.ua/handle/123456789/156993 |
| citation_txt |
Influence of C₆H₄(OH)₂ isomers on water disinfection by photocatalysis: a computational study/ K. Elmenaouar, R. Benbrik, A. Aamouche // Condensed Matter Physics. — 2017. — Т. 20, № 2. — С. 23302: 1–7. — Бібліогр.: 37 назв. — англ. |
| series |
Condensed Matter Physics |
| work_keys_str_mv |
AT elmenaouark influenceofc6h4oh2isomersonwaterdisinfectionbyphotocatalysisacomputationalstudy AT benbrikr influenceofc6h4oh2isomersonwaterdisinfectionbyphotocatalysisacomputationalstudy AT aamouchea influenceofc6h4oh2isomersonwaterdisinfectionbyphotocatalysisacomputationalstudy |
| first_indexed |
2025-07-14T09:20:44Z |
| last_indexed |
2025-07-14T09:20:44Z |
| _version_ |
1837613548262391808 |
| fulltext |
Condensed Matter Physics, 2017, Vol. 20, No 2, 23302: 1–7
DOI: 10.5488/CMP.20.23302
http://www.icmp.lviv.ua/journal
Influence of C6H4(OH)2 isomers on water disinfection
by photocatalysis: a computational study
K. Elmenaouar, R. Benbrik, A. Aamouche∗
MSISM Research Team, Physics Department, Polydisciplinary Faculty of Safi, Cadi Ayyad University,
Sidi Bouzid, 46000, Safi, Morocco
Received January 18, 2017, in final form May 8, 2017
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 ofthose 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
1. Introduction
Water plays a crucial role in human life. Hence, for many decades, different studies have focused on
its treatment by controlling the microbiological and chemical substances that can affect the safety of this
essential element for life and human health using different techniques. Nevertheless, in many countries,
environmental reasons and the cost of chlorination have discouraged the use of some conventional
methods. Consequently, some alternative methods of disinfection [1, 2], and new modifications in the
conventional treatment have been proposed.
Solar photocatalytic process for water and wastewater treatment has emerged as a potential technology
leading to total destruction of most bacterial population. In such process, titanium dioxide TiO2 is found
to be the most suitable catalyst thanks to its high efficiency, availability, low-toxicity, low cost and
relatively high chemical stability. When photocatalyst titanium dioxide absorbs radiations with an energy
higher than its band-gap, from sunlight or illuminated light source, electrons of the valence band become
excited. The excess energy of the excited electrons promote the electrons to the conduction band, leaving
positive holes (h+). The formed positive-holes break apart the water molecules to form hydrogen gas and
hydroxyl radicals OH• which are highly toxic towards microorganisms [3–5].
In photocatalytic processes, titanium dioxide could be used in the form of powder, grains or fixed
on a support in different geometries. To enhance the photocatalytic performance of TiO2, a plethora of
novel morphologies of TiO2, such as nanosheets, nanotubes and nanowires have become increasingly
synthetically controllable and can be designed to an unprecedented degree [6, 7]. Synthesis strategies
and key advantages of 1D nanostructures have been described in numerous excellent reviews [4, 8–12].
Thereby, in our present work, we focus on one of the most investigated morphologies over recent years:
[010] nanowire, constructed by the most stable surface (101) [13], and the most reactive one (001). The
latter surface gives rise to a better adsorption of molecules.
∗Corresponding author, E-mail: a.aamouche@uca.ma.
This work is licensed under a Creative Commons Attribution 4.0 International License . Further distribution
of this work must maintain attribution to the author(s) and the published article’s title, journal citation, and DOI.
23302-1
https://doi.org/10.5488/CMP.20.23302
http://www.icmp.lviv.ua/journal
http://creativecommons.org/licenses/by/4.0/
K. Elmenaouar, R. Benbrik, A. Aamouche
In water systems, especially wastewaters, C6H4(OH)2 isomers (or dihydroxybenzenes) exist due
to a variety of natural (degradation products of the humicacids) and industrial sources [14], where
E. Coli bacteria is found to be a common biological indicator of disinfection efficiency. Hence, in order
to understand the influence of those isomers (catechol, hydroquinone and resorcinol) which could be
introduced through a variety of natural (degradation products of the humicacids) and industrial sources
[14] on the photocatalytic inactivation of this bacteria, we perform a computational study based on density
functional theory (DFT) [15] and time dependent density functional theory (TDDFT) [16] of the structural
and optical properties of those isomers. We explain the relation between the adsorption degree of each
C6H4(OH)2 isomer and its concentration decay. We also illustrate the effect of the optical properties of
dihydroxybenzene isomers on E. Coli inactivation by sunlight. The remainder of this paper is organized
as follows. In section 2, we give details about the employed computational methodology. Structures of
C6H4(OH)2 isomers, free and adsorbed on TiO2 nanowire are dealt with in section 3. In subsection 4.1,
we studied the adsorption degree of each C6H4(OH)2 isomer on titanium dioxide. The influence of optical
properties of dihydroxybenzenes on E. Coli inactivation is the subject of subsection 4.2.
2. Computational details
The calculations presented in this paper have been performed using density functional theory (DFT)
and time-dependent density functional theory (TDDFT) in a plane-wave (PW) basis set and pseudopo-
tential framework, using quantum ESPRESSO suite of programs [17, 18]. The Kohn-Sham (KS) orbitals
are represented using basis sets consisting of PWs up to a kinetic energy cutoff of 30 Rydberg (Ry) and
the charge density up to 300 Ry. The interaction between the nuclei and the electrons is modelled us-
ing Vanderbilt pseudopotentials named X.pbe-van_ak.UPF (X=C, H and O) and Ti.pbe-sp-van_ak.UPF
which are available in quantum ESPRESSO website [18]. The electronic configurations taken into
account explicitly in the calculations by making use of these pseudopotentials for carbon (C), hydro-
gen (H), oxygen (O) and titanium (Ti) atoms are 2s22p2, 1s1, 2s22p6 and 3s23p64s23d2, respectively.
The exchange-correlation functional is approximated using generalized gradient approximation (GGA)
in the parameterization of Perdew, Burk and Ernzerhof (PBE) [19].
The adsorption procedure has been performed in three steps. Firstly, we relax the nanowire (O and Ti
atoms of the nanowire) in an orthorhombic supercell of dimensions a = 20.109 Å, b = 28.153 Å, and
c = 6.820 Å. Secondly, we fix the molecule, previously relaxed in the same supercell, on the surface of
the nanowire, then we relax the molecule while keeping the nanowire fixed. Finally, the entire structure
(nanowire+molecule) is relaxed, including the hydrogen atoms of hydroxyl groups of themolecule, placed
on the nanowire. The relaxation has been performed using a grid of 2 × 2 × 4 k-points.
To calculate the optical properties of dihydroxybenzenes, we solve the linear response TDDFT
equations using a recursive method [20–24]. We use the atomic positions of the relaxed molecules. The
Brillouin zone was sampled with gamma point only, since k-point algorithm is not yet tested in the
corresponding program, turbo-TDDFT [25], which is a part of the Quantum espresso package. The same
DFT exchange-correlation functionals have been used in the adiabatic approximation (AXCA).
3. Model system
For photocatalysis, we use the anatase phase of TiO2, to construct TiO2 nanowire. This phase is a
dominant one according to the experimental results, thanks to its activity in light absorption. We model
the TiO2 nanowire with a segment comprising 16 TiO2 units (48 atoms). This segment is repeated
periodically in the [010] direction [panel (a) and (b) of figure 1]. In order to ensure negligible interactions
with the periodic images of the wire, we use periodic boundary conditions in the direction perpendicular
to the wire axis. The nanowire is separated from its periodic images by 7 Å of vacuum.
As precursors, we study dihydroxybenzene isomers group consisting of catechol, hydroquinone and
resorcinol. The chemical formula of those isomers is C6H4(OH)2 in which two hydroxyl groups are
substituted onto a benzene ring in ortho, para and meta positions, respectively [panels (c), (d) and (e)
of figure 1]. The presence of anchoring groups in those molecules makes them capable of adsorbing
23302-2
Influence of C6H4(OH)2 isomers on water disinfection
Figure 1. (Color online) Panel (a) shows the cross section of the relaxed [010] anatase nanowire, while
(b) shows its longitudinal section. Panels (c), (d) and (e) represent the catechol, the hydroquinone and
the resorcinol molecules, respectively, at the equilibrium. Blue, red, yellow and gray atoms correspond
to the hydrogen, the oxygen, the carbon and the titanium atoms, respectively.
dissociatively on the surface of TiO2 nanowire. For catechol, it has three possible ways to adsorb on a
TiO2 surface [26]. In a monodentate structure, only one of the oxygen atoms is bonded to a titanium one.
In a bridging bidentate structure, each oxygen is bonded to a different titanium atom on the surface. In
the bidentate chelating structure, both oxygen atoms are bonded to the same titanium atom. However,
Redfern et al. [27] have shown, in a theoretical calculations that a catechol molecule should adsorb on the
anatase (101) surface in a bidentate bridging structure. Hence, we focus here on the bridging bidentate
adsorption geometry of catechol on the nanowire, which corresponds to the most stable configuration
[panel (f) of figure 2]. For hydroquinone and resorcinol, their design makes them capable of adsorbing
on the nanowire surface through one hydroxyl group only [panels (g), (h) of figure 2].
Figure 2. (Color online) Panel (f) shows the bidentate adsorption of catechol on top (101) facet of TiO2
anatase nanowire with double deprotonation, while (g) and (h) represent, respectively, the adsorption
geometry of hydroquinone and resorcinol on top (101) facet of the anatase nanowire.
4. Results and discussion
4.1. Dihydroxybenzenes adsorption on titanium dioxide and their effect on E. Coli
inactivation
In dark conditions, the addition of titaniumdioxide to a solution containing one of the threeC6H4(OH)2
isomers decreases the concentration of this latter. Moreover, for 4 hours, C6H4(OH)2 isomer which has
the highest concentration decrease is catechol, followed by resorcinol, and finally hydroquinone [28]. In
order to understand this experimental result, we calculate the adsorption energy (Eads) of each structure
of figure 2. This parameter, which represents the adsorption degree of each C6H4(OH)2 isomer on TiO2
nanowire, is calculated according to the following equation:
Eads = Ewire + Emolecule − Ewire+molecule. (4.1)
23302-3
K. Elmenaouar, R. Benbrik, A. Aamouche
By analyzing the values of adsorption energies gathered in table 1, we can conclude that catechol
has the highest adsorption energy, followed by resorcinol, then hydroquinone. Consequently, according
to the sequence of concentration decrease of those chemical substances, in the presence of TiO2, in the
dark, we can conclude that this order is due to the chemical adsorption degree. The C6H4(OH)2 that has
the highest concentration decay (catechol), is the most adsorbed on TiO2 surface. In fact, in the case of
catechol, the formation of the complex with the TiO2 surface is due to the ortho-position hydroxyl groups
in its structure. Thus, it has two sites of fixation to the catalyst, in contrast to the case of the other two
isomeric dihydroxybenzenes, resorcinol in meta and hydroquinone in para position.
Table 1. Table of adsorption energies (Eads) of catechol, resorcinol and hydroquinone on the anatase
nanowire. The adsorption energy is positive according to the convention that we have considered and it
increases with the stability of the structure.
Molecule Ewire+molecule (eV) Ewire (eV) Emolecule (eV) Eads (eV) Eads (Kcal/mol)
Catechol −41332.601 −39434.037 −1897.705 0.859 19.809
Resorcinol −41329.348 −39434.037 −1895.060 0.251 5.788
Hydroquinone −41329.096 −39434.037 −1895.031 0.028 0.645
The interaction between TiO2 and dihydroxybenzenes was also studied experimentally by Rincón
and Pulgarin [29] in the absence of E. Coli in dark conditions. They show that the three isomers have
an adsorption capacity in the dark. The same experiment provides the value of the equilibrium constant
for each dihydroxybenzene adsorption and shows that the adsorption property decreases from catechol
to hydroquinone, which is consistent with our calculations stated in table 1.
In dark conditions, dihydroxybenzenes inactivate E. Coli both in the presence and in the absence
of titanium dioxide. The addition of relatively high concentration of one dihydroxybenzene inactivates
E. Coli bacteria due to a specific toxic effect on E. Coli. The effect of C6H4(OH)2 on E. Coli inactivation
increases, respectively, from resorcinol to hydroquinone. However, the addition of TiO2 inactivates the
corresponding bacteria within the following sequence: hydroquinone→ resorcinol→ catechol [28].
By analyzing the change in E. Coli inactivation rate, after TiO2 addition in dark conditions, and
according to our results gathered in table 1, we can assume that, adsorption degree of C6H4(OH)2 on
TiO2 pronouncedly influences E. Coli inactivation. The C6H4(OH)2 substance that is more adsorbed
on TiO2 surface (catechol) protects the bacteria from its own bactericidal effect which is blocked by
adsorption on TiO2. For TiO2, it should be noted that it does not have any effect on E. Coli inactivation
in dark conditions [28, 30].
It has also been proposed that, in the presence of TiO2, bacterial survival showed to be inversely
related to the decay of dihydroxybenzenes concentration due to the adsorption and bacterial intake [29]
since, in the dark, the adsorption of dihydroxybenzenes on TiO2 is found to be the most important
interaction which limits their action toward the bacteria.
4.2. Optical properties of C6H4(OH)2 isomers and their effect on E. Coli inactivation
Under sunlight effect, the total time of E. Coli inactivation is found to be shorter in the absence of
dihydroxybenzenes rather than in their presence [28]. Hence, in order to understand the negative effect of
dihydroxybenzenes on E. Coli inactivation during illumination, we have calculated the optical absorption
spectra of all C6H4(OH)2 isomers (figure 3). We find that all the three dihydroxybenzenes absorb in UV
range. The lowest absorption energy of resorcinol is 3.42 eV. This value is consistent with the experiment
which shows that resorcinol-based ultraviolet absorbers are highly effective in filtering harmful UV-A
and UV-B rays over a broad spectrum [λmax from about 280 to about 400 nm (that is from 3.1 to 4.42 eV)]
[31]. For catechol, our calculations show that this energy (the lowest absorption energy) equals 4.44 eV,
which is very close to the experimental value, i.e., 4.51 eV [32]. Concerning hydroquinone, it should be
noted that its lowest absorption energy equals 4.49 eV. For the experimental absorption band of this latter
23302-4
Influence of C6H4(OH)2 isomers on water disinfection
0
0.2
0.4
0.6
0.8
1
1.2
1.4
1.6
0 0.5 1 1.5 2 2.5 3 3.5 4 4.5 5
A
b
so
rb
an
ce
[
1
/R
y
]
Energy [eV]
Resorcinol
Catechol
Hydroquinone
Figure 3. (Color online) TDDFT optical spectra of catechol, hydroquinone and resorcinol.
substance, Pedro Lopez Garcia et al. have shown that hydroquinone absorbs photons belonging to the
UV region between 190 and 350 nm that is between 3.54 and 6.52 eV [33].
For the effect of sunlight on micro-organisms, it is confirmed [34] that the synergistic effect of the
UV and heating of water by infrared radiation are capable of inactivating the bacteria, but optical effects
on this latter are predominant in comparison to the thermal ones. The process of the damage caused by
UV light on E. Coli was widely detailed in a recent study [35].
The ability of dihydroxybenzenes to absorb UV irradiation makes longer the total time needed for
bacterial inactivation, when adding those substances. Their presence protects E. Coli from a part of
UV photons which would affect these bacteria. For catechol and hydroquinone, they absorb photons
belonging to ultraviolet C (4.43–12.4 eV), which is germicidal. For resorcinol, it absorbs photons of
ultraviolet A (3.10–3.94 eV) and ultraviolet B (3.93–4.42 eV) which have longer wavelengths. Thereby,
catechol and hydroquinone protect the bacteria from the most energetic photons compared to resorcinol.
Therefore, resorcinol, which absorbs the light less, is also the substance that less protects the bacteria, and
consequently, the total time of bacterial abatement is shorter in the presence of resorcinol in comparison
with its other isomers.
For UV-C irradiation, it should be noted that this light is usually absorbed by the atmosphere without
reaching the earth surface. Most of papers which study the effect of UV-C range on micro-organisms
utilize artificial UV-C. By comparing the effect of UV-A and C on the bacteria, Paleologou et al. [36],
proved that disinfection by UV-C is substantially effective yielding up to 100% inactivation with no
bacterial regrowth. However, after the same contact time, UV-A irradiation does not cause damage to all
the existing bacteria.
In the same context, Pigeot-Remy et al. [37] had studied the effect of UV-A, UV-B and UV-C on
E. Coli cells. They had proven that the photolysis mechanism of UV-A and UV-B radiations on cell
inactivation is dissimilar to the mechanism of UV-C photons, but, the latter radiation is found to be the
most efficient treatment to induce a rapid loss of cultivability of E. Coli bacterial cells.
5. Conclusion
Having calculated the adsorption energy of C6H4(OH)2 isomers on titanium dioxide using DFT,
we have found that catechol has the highest adsorption degree, followed by resorcinol, and finally
hydroquinone which explains the order of concentration’s decay of each one of those isomers in the
presence of TiO2. The C6H4(OH)2 that has the lowest concentration decay (hydroquinone), is the less
adsorbed on TiO2 surface.
Moreover, in dark conditions, the comparison between the effect of dihydroxybenzenes on E. Coli in
the absence and in the presence of TiO2 confirms that the adsorption of dihydroxybenzene isomers on
titanium dioxide limits the action of those C6H4(OH)2 substances on E. Coli inactivation. Concerning the
optical properties of the three C6H4(OH)2 isomers, our calculations confirm that all of dihydroxybenzenes
23302-5
K. Elmenaouar, R. Benbrik, A. Aamouche
absorb UV irradiation. However, the fact that resorcinol absorbs less energetic photons in comparison to
hydroquinone and catechol explains its lower protection to E. Coli than its two other isomers.
Acknowledgements
The authors would like to acknowledge financial support by the ICTP through Federation scheme.
We also thank the CNRST/MaGrid providing the technical support, computing and storage facilities.
References
1. Cooper W.J., Cadavid E., Nickelsen M.G., Lin K.J., Kurucz C.N., Waite T.D., J. Am. Water Works Assn., 1993,
85, 106.
2. Richardson S.D., Thruston A.D. (Jr.), Collette T.W. , Patterson K.S., Lykins B.W. (Jr.), Ireland J.C., Environ.
Sci. Technol., 1996, 30, 3327, doi:10.1021/es960142m.
3. Paramasivam I., Jha H., Liu N., Schmuki P., Small, 2012, 8, 3073, doi:10.1002/smll.201200564.
4. Schneider J., Matsuoka M., Takeuchi M., Zhang J., Horiuchi Y., Anpo M., Bahnemann D.W., Chem. Rev., 2014,
114, 9919, doi:10.1021/cr5001892.
5. Sasahara A., Onishi H., Solid State Phenom., 2010, 162, 115, doi:10.4028/www.scientific.net/SSP.162.115.
6. Hoang S., Berglund S.P., Hahn N.T., Bard A.J., Mullins C.B., J. Am. Chem. Soc., 2012, 134, 3659,
doi:10.1021/ja211369s.
7. Lee K., Mazare A., Schmuki P., Chem. Rev., 2014, 114, 9385, doi:10.1021/cr500061m.
8. Habisreutinger S.N., Schmidt-Mende L., Stolarczyk J.K., Angew. Chem. Int. Ed., 2013, 52, 7372,
doi:10.1002/anie.201207199.
9. Roy P., Berger S., Schmuki P., Angew. Chem. Int. Ed., 2011, 50, 2904, doi:10.1002/anie.201001374.
10. Chanmanee W., Watcharenwong A., Chenthamarakshan C.R., Kajitvichyanukul P., de Tacconi N.R., Rajesh-
war K., J. Am. Chem. Soc., 2008, 130, 965, doi:10.1021/ja076092a.
11. Li X., Yu J., Low J., Fang Y., Xiao J., Chen X., J. Mater. Chem. A, 2015, 3, 2485, doi:10.1039/c4ta04461d.
12. Moniz S.J.A., Shevlin S.A., Martin D.J., Guo Z.-X., Tang J., Energy Environ. Sci., 2015, 8, 731,
doi:10.1039/C4EE03271C.
13. Lazzeri M., Vittadini A., Selloni A., Phys. Rev. B, 2001, 63, 155409, doi:10.1103/PhysRevB.63.155409.
14. Milligan P.W., Häggblom M.M., Environ. Toxicol. Chem., 1998, 17, 1456, doi:10.1002/etc.5620170804.
15. Hohenberg P., Kohn W., Phys. Rev., 1964, 136, B864, doi:10.1103/PhysRev.136.B864.
16. Runge E., Gross E.K.U., Phys. Rev. Lett., 1984, 52, 997, doi:10.1103/PhysRevLett.52.997.
17. Giannozzi P., Baroni S., Bonini N., Calandra M., Car R., Cavazzoni C., Ceresoli D., Chiarotti G.L., Cococ-
cioni M., Dabo I., et al., J. Phys.: Condens. Matter, 2009, 21, 395502, doi:10.1088/0953-8984/21/39/395502.
18. URL http://www.quantum-espresso.org.
19. Perdew J.P., Burke K., Ernzerhof M., Phys. Rev. Lett., 1996, 77, 3865, doi:10.1103/PhysRevLett.77.3865.
20. Walker B., Saitta A.M., Gebauer R., Baroni S., Phys. Rev. Lett., 2006, 96, 113001,
doi:10.1103/PhysRevLett.96.113001.
21. Rocca D., Gebauer R., Saad Y., Baroni S., J. Chem. Phys., 2008, 128, 154105, doi:10.1063/1.2899649.
22. Baroni S., Gebauer R., Malcioğlu O.B., Saad Y., Umari P., Xian J., J. Phys.: Condens. Matter, 2010, 22, 074204,
doi:10.1088/0953-8984/22/7/074204.
23. Walker B.G., Hendy S.C., Gebauer R., Tilley R.D., Eur. Phys. J. B, 2008, 66, 7, doi:10.1140/epjb/e2008-00388-1.
24. Ghosh P., Gebauer R., J. Chem. Phys., 2010, 132, 104102, doi:10.1063/1.3326226.
25. Malcioğlu O.B., Gebauer R., Rocca D., Baroni S., Comput. Phys. Commun., 2011, 182, 1744,
doi:10.1016/j.cpc.2011.04.020.
26. Thomas A.G., Syres K.L., Chem. Soc. Rev., 2012, 41, 4207, doi:10.1039/C2CS35057B.
27. Redfern P.C., Zapol P., Curtiss L.A., Rajh T., Thurnauer M.C., J. Phys. Chem. B, 2003, 107, 11419,
doi:10.1021/jp0303669.
28. Rincón A.G., Pulgarin C., Adler N., Peringer P., J. Photochem. Photobiol. A, 2001, 139, 233,
doi:10.1016/S1010-6030(01)00374-4.
29. Rincón A.G., Pulgarin C., Appl. Catal. B, 2004, 51, 283, doi:10.1016/j.apcatb.2004.03.007.
30. Matsunaga T., Okochi M., Environ. Sci. Technol., 1995, 29, 501, doi:10.1021/es00002a028.
31. Mason M., Zhao X., Stephen E., US Patent App. 09/934, 374, 2003, US 2003/0078328 A1.
32. Duncan W.R., Prezhdo O.V., J. Phys. Chem. B, 2005, 109, 365, doi:10.1021/jp046342z.
33. Garcia P.L., Santoro M.I.R.M., Singh A.K., Kedor-Hackmann E.R.M., Braz. J. Pharm. Sci., 2007, 43, 397.
23302-6
https://doi.org/10.1021/es960142m
https://doi.org/10.1002/smll.201200564
https://doi.org/10.1021/cr5001892
https://doi.org/10.4028/www.scientific.net/SSP.162.115
https://doi.org/10.1021/ja211369s
https://doi.org/10.1021/cr500061m
https://doi.org/10.1002/anie.201207199
https://doi.org/10.1002/anie.201001374
https://doi.org/10.1021/ja076092a
https://doi.org/10.1039/c4ta04461d
https://doi.org/10.1039/C4EE03271C
https://doi.org/10.1103/PhysRevB.63.155409
https://doi.org/10.1002/etc.5620170804
https://doi.org/10.1103/PhysRev.136.B864
https://doi.org/10.1103/PhysRevLett.52.997
https://doi.org/10.1088/0953-8984/21/39/395502
http://www.quantum-espresso.org
https://doi.org/10.1103/PhysRevLett.77.3865
https://doi.org/10.1103/PhysRevLett.96.113001
https://doi.org/10.1063/1.2899649
https://doi.org/10.1088/0953-8984/22/7/074204
https://doi.org/10.1140/epjb/e2008-00388-1
https://doi.org/10.1063/1.3326226
https://doi.org/10.1016/j.cpc.2011.04.020
https://doi.org/10.1039/C2CS35057B
https://doi.org/10.1021/jp0303669
https://doi.org/10.1016/S1010-6030(01)00374-4
https://doi.org/10.1016/j.apcatb.2004.03.007
https://doi.org/10.1021/es00002a028
https://doi.org/10.1021/jp046342z
Influence of C6H4(OH)2 isomers on water disinfection
34. Rincón A.G., Pulgarin C., Sol. Energy, 2004, 77, 635, doi:10.1016/j.solener.2004.08.002.
35. Murcia J.J., Ávila-Martínez E.G., Rojas H., Navío J.A., Hidalgo M.C., Appl. Catal. B, 2017, 200, 469,
doi:10.1016/j.apcatb.2016.07.045.
36. Paleologou A., Marakas H., Xekoukoulotakis N.P., Moya A., Vergara Y., Kalogerakis N., Gikas P., Mantzavi-
nos D., Catal. Today, 2007, 129, 136, doi:10.1016/j.cattod.2007.06.059.
37. Pigeot-Rémy S., Simonet F., Atlan D., Lazzaroni J.C., Guillard C., Water Res., 2012, 46, 3208,
doi:10.1016/j.watres.2012.03.019.
Вплив C6H4(OH)2 iзомерiв на дезинфекцiю води через
фотокаталiз: чисельнi розрахунки
K. Елменауар, Р. Бенбрiк, A. Аамуше
Дослiдницька групаMSISM, фiзичний вiддiл, полiдисциплiнарний факультет Сафi, унiверситет Кадi Аяда,
46000, Сафi,Марокко
Сонячна дезинфекцiя шляхом фотокаталiзу є одним з обiцяючих методiв,що використовується для очис-
тки питної води. Вона веде до руйнування таких бактерiй як Escherichia Coli (E. Coli ). В цiй статтi ми порiв-
нюємо нашi теоретичнi результати з експериментальними, якi отримав ранiше А.Г. Рiнкон i його колеги
стосовно ступеня розпаду C6H4(OH)2 iзомерiв в присутностi дiоксиду титану TiO2 i щодо впливу опти-
чних властивостей тих молекул на iнактивацiю E. Coli. Згiдно параметра енергiї адсорбцiї, ми знайшли,
що катехол має найвищу ступiнь адсорбцiї на дiоксидi титану, пiсля якого iде резорцин i, накiнець, гiдрохi-
нон. Три з iзомерiв дигiдроксибензолу абсорбують фотони, якi належать до ультрафiолетового дiапазону.
Найнижчi енергiї абсорбцiї резорцину, катехолу i гiдрохiнону є, вiдповiдно, 3.42, 4.44 and 4.49 еВ.
Ключовi слова: фотокаталiз, E. Coli, TiO2, C6H4(OH)2, спектр абсорбцiї, квантове ESPRESSO
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https://doi.org/10.1016/j.solener.2004.08.002
https://doi.org/10.1016/j.apcatb.2016.07.045
https://doi.org/10.1016/j.cattod.2007.06.059
https://doi.org/10.1016/j.watres.2012.03.019
Introduction
Computational details
Model system
Results and discussion
Dihydroxybenzenes adsorption on titanium dioxide and their effect on E. Coli inactivation
Optical properties of C6H4(OH)2 isomers and their effect on E. Coli inactivation
Conclusion
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