Adsorption structure properties study of Cl2 on a rutile TiO2(110) surface with first-principles calculations

Yang, Fei; Li, Wen; Peng, Qin; Zhao, Yingjie; Xu, Jingxian; Hu, Mingtao; Zhang, S.; Yang, Zhenlei

doi:10.17222/mit.2020.034

Cited by 4 publications

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“…The CO 2 molecule is approximately parallel to the CaCl 2 (110) surface in configuration d. Moreover, the chemical bonds between the adsorbed molecules and the CaCl 2 (110) surface can be applied to determine whether the process is a chemical adsorption or physical adsorption. 41,42 It can be seen that the adsorption process of structure a is chemical adsorption and the structure b is physical adsorption. The adsorption energies of CO 2 in configurations c and d are −0.310 eV and −0.025 eV, respectively.…”

Section: Resultsmentioning

confidence: 99%

Density functional theory analysis of the adsorption behaviors of H₂O and CO₂ on the CaCl₂(110) surface

et al. 2023

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Section: Resultsmentioning

confidence: 99%

Density functional theory analysis of the adsorption behaviors of H₂O and CO₂ on the CaCl₂(110) surface

et al. 2023

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“…The characteristics of the various ions on TiO 2 (110) surfaces have been studied, including our previous research [2], but few reports were focused on the adsorption of TiO 2 (100) and TiO 2 (001) surfaces. Furthermore, compared with TiO 2 (001) surfaces, TiO 2 (100) surfaces present a higher possibility of stable existence at high temperatures [12]. Therefore, the adsorption properties of various corrosive ions (Cl − , HS − , S 2− , HCO 3 − , and CO 3 2− ) on rutile TiO 2 (100) surfaces were studied.…”

Section: Methodsmentioning

confidence: 99%

“…Using the PBE functional of GGA, the pseudopotentials were constructed using the plane wave ultrasoft pseudopotential SCF [1,12,15], where the truncation energy of the plane wave was set as 400 eV, the convergence accuracy in the iteration process was 2 × 10 −6 eV/atom, the self-consistent iteration was 300 times, the force converge was 0.03 eV/atom, the tolerance deviation was not higher than 0.005, the stress deviation was under 0.08 GPa, and the k-points value was 2 × 3 × 1 in the Brillouin zone.…”

Section: Computing Methodsmentioning

confidence: 99%

Adsorption Characteristics between Ti Atoms of TiO2(100) and Corrosive Species of CO2-H2S-Cl− System in Oil and Gas Fields

Zhu

Wang

et al. 2023

Materials

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The service environment of OCTG (Oil Country Tubular Goods) in oil and gas fields is becoming more and more severe due to the strong affinity between ions or atoms of corrosive species coming from solutions and metal ions or atoms on metals. While it is difficult for traditional technologies to accurately analyze the corrosion characteristics of OCTG in CO2-H2S-Cl− systems, it is necessary to study the corrosion-resistant behavior of TC4 (Ti-6Al-4V) alloys based on an atomic or molecular scale. In this paper, the thermodynamic characteristics of the TiO2(100) surface of TC4 alloys in the CO2-H2S-Cl− system were simulated and analyzed by first principles, and the corrosion electrochemical technologies were used to verify the simulation results. The results indicated that all of the best adsorption positions of corrosive ions (Cl−, HS−, S2−, HCO3−, and CO32−) on TiO2(100) surfaces were bridge sites. A forceful charge interaction existed between Cl, S, and O atoms in Cl−, HS−, S2−, HCO3−, CO32−, and Ti atoms in TiO2(100) surfaces after adsorption in a stable state. The charge was transferred from near Ti atoms in TiO2 to near Cl, S, and O atoms in Cl−, HS−, S2−, HCO3−, and CO32−. Electronic orbital hybridization occurred between 3p5 of Cl, 3p4 of S, 2p4 of O, and 3d2 of Ti, which was chemical adsorption. The effect strength of five corrosive ions on the stability of TiO2 passivation film was S2− > CO32− > Cl− > HS− > HCO3−. In addition, the corrosion current density of TC4 alloy in different solutions containing saturated CO2 was as follows: NaCl + Na2S + Na2CO3 > NaCl + Na2S > NaCl + Na2CO3 > NaCl. At the same time, the trends of Rs (solution transfer resistance), Rct (charge transfer resistance), and Rc (ion adsorption double layer resistance) were opposite to the corrosion current density. The corrosion resistance of TiO2 passivation film to corrosive species was weakened owing to the synergistic effect of corrosive species. Severe corrosion resulted, especially pitting corrosion, which further proved the simulation results mentioned above. Thus, this outcome provides the theoretical support to reveal the corrosion resistance mechanism of OCTG and to develop novel corrosion inhibitors in CO2-H2S-Cl− environments.

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“…As shown in Table5, the charge transfer direction was opposite for Ti and Cl atom, which is consistent with the above results. Therefore, the TiCl 4 molecule is stable and chemically absorbed on the surface of TiO 2[31,32].…”

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Stable Loading of TiO2 Catalysts on the Surface of Metal Substrate for Enhanced Photocatalytic Toluene Oxidation

Xu,

Chen,

Zhao

et al. 2023

Molecules

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To promote the practical application of TiO2 in photocatalytic toluene oxidation, the honeycomb aluminum plates were selected as the metal substrate for the loading of TiO2 powder. Surface-etching treatment was performed and titanium tetrachloride was selected as the binder to strengthen the loading stability. The loading stability and photocatalytic activity of the monolithic catalyst were further investigated, and the optimal surface treatment scheme (acid etching with 15.0 wt.% HNO3 solution for 15 min impregnation) was proposed. Therein, the optimal monolithic catalyst could achieve the loading efficiency of 42.4% and toluene degradation efficiencies of 76.2%. The mechanism for the stable loading of TiO2 was revealed by experiment and DFT calculation. The high surface roughness of metal substrate and the strong chemisorption between TiO2 and TiCl4 accounted for the high loading efficiency and photocatalytic activity. This work provides the pioneering exploration for the practical application of TiO2 catalysts loaded on the surface of metal substrate for VOCs removal, which is of significance for the large-scaled application of photocatalytic technology.

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Adsorption structure properties study of Cl2 on a rutile TiO2(110) surface with first-principles calculations

Cited by 4 publications

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Density functional theory analysis of the adsorption behaviors of H₂O and CO₂ on the CaCl₂(110) surface

Density functional theory analysis of the adsorption behaviors of H₂O and CO₂ on the CaCl₂(110) surface

Adsorption Characteristics between Ti Atoms of TiO2(100) and Corrosive Species of CO2-H2S-Cl− System in Oil and Gas Fields

Stable Loading of TiO2 Catalysts on the Surface of Metal Substrate for Enhanced Photocatalytic Toluene Oxidation

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Adsorption structure properties study of Cl2 on a rutile TiO2(110) surface with first-principles calculations

Cited by 4 publications

References 0 publications

Density functional theory analysis of the adsorption behaviors of H2O and CO2 on the CaCl2(110) surface

Density functional theory analysis of the adsorption behaviors of H2O and CO2 on the CaCl2(110) surface

Adsorption Characteristics between Ti Atoms of TiO2(100) and Corrosive Species of CO2-H2S-Cl− System in Oil and Gas Fields

Stable Loading of TiO2 Catalysts on the Surface of Metal Substrate for Enhanced Photocatalytic Toluene Oxidation

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Density functional theory analysis of the adsorption behaviors of H₂O and CO₂ on the CaCl₂(110) surface

Density functional theory analysis of the adsorption behaviors of H₂O and CO₂ on the CaCl₂(110) surface