Quantum chemical modeling study of adsorption of benzoic acid on anatase TiO2 nanoparticles

Wahab, Hilal S.

doi:10.1007/s00894-011-1294-y

Cited by 5 publications

(2 citation statements)

References 32 publications

(31 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…3 In addition, BA is a common recalcitrant contaminant which exists in domestic wastewater as well as other industrial wastewater, making it imperative to remove BA from waste water. 4,5 Ultrasound is effective for breaking down organic compounds in water. 6 When water is treated by ultrasonic waves, cavitation within the water leads to generation and collapse of micro bubbles that result in high temperatures in a small region where organic compounds are degraded through pyrolysis.…”

Section: Introductionmentioning

confidence: 99%

Reactions of hydroxyl radicals with benzoic acid and benzoate

Visscher

Gates

2017

RSC Adv.

View full text Add to dashboard Cite

Density functional theory was used to study the mechanism and kinetics of benzoic acid with hydroxyl radicals in both gas and aqueous phases as well as benzoate with hydroxyl radicals in the aqueous phase at the M06-2X/6-311+G(d,p) level of theory. The results show that all reaction pathways involved the formation of pre-reactive complexes which in turn alter reaction energy barriers. The reaction rate constants, calculated based on classical transitional theory, followed the order of meta addition > para addition > ortho addition for the reaction of benzoic acid and hydroxyl radicals in both gas and aqueous media. The energy barrier analysis reveals that the ortho adducts were also less vulnerable to subsequent reaction. In addition, the rate constants for the addition reactions were highest for benzoate in the aqueous phase, followed by benzoic acid in the aqueous phase, then by benzoic acid in the gas phase, consistent with electrostatic potential analysis. However, the rate constants of hydrogen abstraction in the aqueous phase were much lower than that in the gas phase and thus, gas phase reactions are preferred. The incorporation of one explicit water molecule, for addition reactions between benzoic acid and hydroxyl radicals, lowered reaction rates in the aqueous phase by increasing the bond length between the oxygen and reacting carbon in the benzene ring. rsc.li/rsc-advances 35776 | RSC Adv., 2017, 7, 35776-35785 This journal is Scheme 1 Reaction pathways of BA and BZ with hydroxyl radicals. (a) Reaction pathways of BA with hydroxyl radicals. (b) Reaction pathways of BZ with hydroxyl radicals. This journal is a Note: units for gas phase rate constants and aqueous phase rate constants are cm 3 per molecule per s À1 , and M À1 s À1 , respectively. 35782 | RSC Adv., 2017, 7, 35776-35785 This journal is

show abstract

Section: Introductionmentioning

confidence: 99%

Reactions of hydroxyl radicals with benzoic acid and benzoate

Visscher

Gates

2017

RSC Adv.

View full text Add to dashboard Cite

show abstract

“…Furthermore, the average pore size and pore volume were 3.7 nm and 0.067321 cm 3 g -1 , respectively. Hence, the large surface area and mesoporosity of the nanoparticles may enhance the speed of photocatalytic reaction, since the photocatalytic activities take place on the catalyst surface when irradiated with ultraviolet light [19,20]. From the XRD characterization, as shown in Fig.…”

Section: Characterization Of the Photocatalystmentioning

confidence: 99%

Photocatalytic oxidation of phenol red onto nanocrystalline TiO2 particles

Wahab

Hussain

2016

J Nanostruct Chem

Self Cite

View full text Add to dashboard Cite

The employment of UV/TiO 2 /O 2 /H 2 O 2 system for the degradation of phenol red in aqueous solutions using synthesized nanosized TiO 2 powder has been investigated in the present study. The anatase TiO 2 nanoparticles were synthesized using sol-gel methodology and characterized spectroscopically exploiting SEM, TEM, XRD, and DUR-UV-VIS, in addition to BET analysis. We observe that the degradation of the dye depends on several operational parameters, such as initial pH, catalyst dosage, initial concentration of the dye, UV light intensity, irradiation time, catalyst particle size, and the presence of electron acceptors, such as hydrogen peroxide, besides molecular oxygen. Kinetic analyses indicate that the photodegradation rates of phenol red dye follow the pseudo-first-order kinetics according to the Langmuir-Hinshelwood model. The influence of temperature in the range 25-45°C was studied. The degradation kinetics were somewhat accelerated by increase in temperature, and apparent activation energy was calculated to be 38.23 kJ mol -1 . Thermodynamic parameters, DH # , DG # , and DS # of activation were also computed for the degradation process.

show abstract

Amino acid adsorption on anatase (101) surface at vacuum and aqueous solution: a density functional study

Liu

Chen

et al. 2018

J Mol Model

View full text Add to dashboard Cite

The adsorption of 20 amino acids (AAs) on the (101) surface of anatase titanium dioxide (TiO) has been investigated under the scheme of density functional theory. Through the analysis of adsorption geometries, amino group and side chains of AAs have been identified as the major side to adsorb on TiO, while the carboxyl group prefers to stay outside to avoid the repulsion between negatively charged oxygen from TiO and AAs. On the surface, two-coordinated oxygen is the major site to stabilize AAs through O-H interactions. The above conclusion does not change when it is in the aqueous solution based on the calculations with AAs surrounded by explicit water molecules. The above knowledge is helpful in predicting how AAs and even peptides adsorb on inorganic materials. Graphical abstract The adsorption of 20 amino acids (AAs) on the (101) surface of anatase titanium dioxide (TiO) has been investigated under the scheme of density functional theory.

show abstract

Quantum chemical modeling study of adsorption of benzoic acid on anatase TiO2 nanoparticles

Cited by 5 publications

References 32 publications

Reactions of hydroxyl radicals with benzoic acid and benzoate

Reactions of hydroxyl radicals with benzoic acid and benzoate

Photocatalytic oxidation of phenol red onto nanocrystalline TiO2 particles

Amino acid adsorption on anatase (101) surface at vacuum and aqueous solution: a density functional study

Contact Info

Product

Resources

About