Computational Study of Interaction and Removal of Benzopyran by Anatase Titanium Dioxide Nanoparticle

Abstract Most gas emissions by motor automobiles include unburned hydrocarbons, carbon monoxide, and other oxides (NxOy, SOx, etc.). There are many hydrocarbon compounds in car exhaust, such as benzopyran, formaldehyde, butadiene, and so on. In this study, anatase titanium dioxide nano-particles (aTiO2-NPs) filters are investigated to prevent the entry of unburned hydrocarbons. Benzopyran is one of the most important aromatic compounds in car exhaust gases, which is very dangerous. The probability of its interaction with titanium oxide nanoparticles is simulated and evaluated according to chemically active sites of aTiO2-NP. Calculations were performed using the DFT calculation on the basis set LC-ωPBE/6-311 + G** method. The obtained data show that Ti–O chemically active site has a greater tendency to adsorb benzopyran due to its polarity (Dipole moment for 3rd of Ti–O = 6.93 D). By adsorbing benzopyran in the Ti–O position, the gap energy of aTiO2-NP decreases (E g = 3.09 eV), and its conductivity increases. The results showed that the nano-adsorbent of aTiO2-NP has high efficiency in the adsorption of benzopyran from the environment. Due to the exhaust temperature of the car and the photocatalytic properties of the aTiO2-NPs nano-adsorbent, it can be used as an adsorbent with high performance and longevity, and good stability in high-temperature ranges.

[1]  D. Bokov,et al.  Antioxidant Capacity of Caffeic Acid Phenethyl Ester in Scavenging Free Radicals by a Computational Insight , 2022, Polycyclic Aromatic Compounds.

[2]  A. Marjani,et al.  Computational Study on Production Mechanism of Nano-Graphene Oxide/Poly Diallyl Dimethyl Ammonium Chloride (NGO/PDADMAC) Nanocomposite , 2022, Polycyclic Aromatic Compounds.

[3]  Min Zhou,et al.  Insight into the photoexcitation effect on the catalytic activation of H2 and C-H bonds on TiO2(110) surface , 2022, Chinese Chemical Letters.

[4]  L. Mahdavian,et al.  Computational Investigation for the Removal of Hydrocarbon Sulfur Compounds by Zinc Oxide Nano-Cage (Zn12O12-NC) , 2021, Polycyclic Aromatic Compounds.

[5]  S. Köppen,et al.  Water Reactions on Reconstructed Rutile TiO2: A Density Functional Theory/Density Functional Tight Binding Approach , 2021 .

[6]  M. Heidari,et al.  Application of photocatalytic process using UV/TiO2 for degradation of Cefepime: A comparison between photocatalytic and photolytic , 2021 .

[7]  P. A. Azar,et al.  Optimization of Solar-Photocatalytic Degradation of Polychlorinated Biphenyls using Photocatalyst (Nd/Pd/TiO2 ) by Taguchi Technique and Detection by Solid Phase Nano Extraction , 2020 .

[8]  R. Adnan,et al.  Impact of silver ions doping and calcination on the physicochemical characteristics of TiO2 nanoparticles with photocatalytic and regeneration potential , 2020 .

[9]  I. Sourinejad,et al.  Comparative Study of the Ethanolic and Aqueous Avicennia marina Mangrove Extracts on the Biosynthesis of AgCl@TiO2 Nanocomposite , 2020 .

[10]  Z. Pourghobadi,et al.  Electrochemical Sensor Based on Nanocomposite of Multi-Walled Carbon Nano-Tubes (MWCNTs)/TiO2/Carbon Ionic Liquid Electrode Analysis of Acetaminophen in Pharmaceutical Formulations , 2020 .

[11]  E. Faramarzi,et al.  An Attempt for the Quantitative DFT-based Interpretation of the Conformational Preference of Negative Hyperconjugative Anomeric Effects in Trans-2,3- and Trans-2,5-dihalo-1,4-dioxanes , 2020 .

[12]  L. Mahdavian.  DFT studies of the drug carrier of anti-migraine (sumatriptan) on nano-graphene oxide (NGO) and graphene oxide/polyethylene glycol polymer nano-composite , 2020 .

[13]  F. Shafiei,et al.  Conformational Analysis of 2-halo-1,3,2-dioxaphosphinanes: A Density Functional Theory (DFT) Investigation , 2020 .

[14]  Batoul Makiabadi,et al.  Investigation of Adsorption of the Nitrosamine Molecule as a Carcinogen Agent on the AlN Nanotubes: A DFT Study , 2020 .

[15]  O. Mikhailov,et al.  MOLECULAR STRUCTURE MODELS OF Al2Ti3 AND Al2V3 CLUSTERS ACCORDING TO DFT QUANTUM-CHEMICAL CALCULATION , 2020 .

[16]  E. Wahyuni,et al.  Visible Light Antibacterial Activity of TiO2-Ag Prepared from Radiophotography Wastewater , 2020 .

[17]  H. Sarlak,et al.  Experimental Study of Carbon Dioxide Absorption in Diethyl Ethanolamine (DEEA) in the Presence of Titanium Dioxide (TiO2) , 2020 .

[18]  Bianhong Li,et al.  Theoretical calculation of a TiO2-based photocatalyst in the field of water splitting: A review , 2020 .

[19]  M. Harb,et al.  Insights into the Most Suitable TiO2 Surfaces for Photocatalytic O2 and H2 Evolution Reactions from DFT Calculations , 2019, The Journal of Physical Chemistry C.

[20]  M. Ghoranneviss,et al.  Investigating the synthesis and growth of titanium dioxide nanoparticles on a cobalt catalyst , 2019, Journal of Research in Science, Engineering and Technology.

[21]  L. Mahdavian.  Simulation and Calculation of BN Nano-Sensor for Exit Gas of Open Burning Waste: DFT Method , 2019 .

[22]  S. Mousavi,et al.  Diameter of Single-Walled Carbon Nanotubes (SWCNTs) as an Effective Factor in the Detection and Degradation of PCBs , 2019 .

[23]  G. Fazio,et al.  Using Density Functional Theory to Model Realistic TiO2 Nanoparticles, Their Photoactivation and Interaction with Water , 2017, 1809.02336.

[24]  H. Hoveidi,et al.  Fabrication of UV/ TiO2 nanotubes / Pd system by electrochemical anodization for furfural photocatalytic degradation , 2017 .

[25]  M. B. Torbati,et al.  Synthesis of Hydroxyapatite/Ag/TiO2 Nanotubes and Evaluation of Their Anticancer Activity on Breast Cancer Cell Line MCF-7 , 2016 .

[26]  Craig A. Grimes,et al.  High-rate solar photocatalytic conversion of CO2 and water vapor to hydrocarbon fuels. , 2009, Nano letters.

[27]  N. S. Resende,et al.  A comparison between bulk and supported TiO2 photocatalysts in the degradation of formic acid , 2007 .

[28]  B. Ashrafi,et al.  Synthesis and evaluation of the antibacterial effect of titanium dioxide nanoparticles in comparison with ampicillin, colistin, and ertapenem on Staphylococcus aureus , 2019, Journal of Pharmaceutical Negative Results.

[29]  M. Mohsen,et al.  STUDY OF METHYL TERT-BUTYL ETHER (MTBE) PHOTOCATALYTIC DEGRADATION WITH UV/TIO2-ZNO-CUO NANOPARTICLES , 2017 .

[30]  K. Mahanpoor,et al.  Journal of Chemical Health Risks , 2016 .