First-principles study of CO adsorption on Os atom doped anatase TiO2 (1 0 1) surface

Lin, Long; Shi, Zhengguang; Yan, Longbin; Tao, Hualong; Yao, Linwei; Li, Shaofei; Xie, Kun; Huang, Jingtao; Zhang, Zhanying

doi:10.1016/j.poly.2020.114814

Cited by 7 publications

(4 citation statements)

References 42 publications

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“…The Ti 5c site is the most favorable with an E ads of −0.43 eV. Similar trends, including the preferences for the Ti 5c site and the enhanced adsorption by O v , have also been found by Lin et al 213 Due to the inclusion of the dispersion correction, the E ads from Lin are stronger than those from Rafique by about 0.2 eV. Furthermore, the doping of surface Os is found to greatly enhance the CO adsorption, and CO adsorbs on the Os atom.…”

Section: The Adsorption Activation and Reaction Of Small Inorganic Mo...supporting

confidence: 84%

Understanding the prototype catalyst TiO₂ surface with the help of density functional theory calculation

Wang,

Abdullahi

et al. 2023

WIREs Comput Mol Sci

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Titanium dioxide (TiO2) is one of the most technologically promising oxides with a broad range of catalytic and photocatalytic activities. Theoretical modeling, especially density functional theory calculations, has been extensively carried out to understand the geometric structure, electronic structure, reactivity, and reaction mechanisms of TiO2 systems, as well as to develop new catalysts with improved performances. This review summarizes the recent theoretical progress on the well‐defined surfaces of TiO2 crystalline, and focuses on the structures, adsorptions, and reactions on the surface and at the interface. The theoretical methods and models, surface defects, surface doping, water splitting and H2 evolution, methanol conversion, CO2 reduction and CO oxidation, SOx and NOx degradation, CH4 conversion, organic pollutant degradation, CH bond activation and CC bond formation, dye sensitization, as well as the applications of TiO2 in some other fields, have been discussed in detail.This article is categorized under: Structure and Mechanism > Reaction Mechanisms and Catalysis Structure and Mechanism > Computational Matmandatory approximaterials Science Electronic Structure Theory > Density Functional Theory

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Section: The Adsorption Activation and Reaction Of Small Inorganic Mo...supporting

confidence: 84%

Understanding the prototype catalyst TiO₂ surface with the help of density functional theory calculation

Wang,

Abdullahi

et al. 2023

WIREs Comput Mol Sci

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“…The interface characteristics of all the adsorption models were calculated by the CASTEP module based on density functional theory (DFT) in Material Studio software [30,31]. Taking full account of the degree of conformity with the actual situation, the actual calculation strength of the server and the calculation requirements of CASTEP, the supercell structure of the TiO 2 (110) face in three-dimensional space with 2 × 1 × 1 periodic boundary conditions was established.…”

Section: Modelingmentioning

confidence: 99%

First-Principles Study on the Adsorption Characteristics of Corrosive Species on Passive Film TiO2 in a NaCl Solution Containing H2S and CO2

Dong

Zhang

Zhu

et al. 2022

Metals

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The adsorption characteristics of corrosive anions (Cl−, HS−, S2−, HCO3− and CO32−) on TiO2 of TC4 titanium alloy in a NaCl solution containing H2S and CO2 were studied by density functional theory (DFT). The stable adsorption configuration of each corrosive species on the TiO2 (110) surface was obtained by geometric optimization, and the electronic structure and interface binding energy were calculated and analyzed. The results showed that the optimal adsorption positions of Cl−, HS−, S2−, HCO3−and CO32− on TiO2 (110) were all bridge positions. There was a strong charge interaction between the negatively charged Cl, S and O atoms in Cl−, HS−, S2−, HCO3− and CO32− and the positively charged Ti atoms of TiO2. The interface bonding was mainly caused by charge movement from around Ti atoms to around Cl, O, S atoms. The energy levels were mainly caused by the electron orbital hybridization of Cl-3p5, S-3p4, O-2p4 and Ti-3d2. All adsorption configurations were chemical adsorption. The order of influence of the five ions on the stability of TiO2 was S2− > CO32− > Cl− > HS− > HCO3−. Finally, a novel corrosion mechanism was proposed to illustrate the dynamic evolution processes of pits.

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“…С помощью выражения (4) была найдена теплота адсорбции при минимальном покрытии СО, когда ν(CO) = 67 cm −1 . Полученное значение, равное H 2210 0 = 44 kJ • mol −1 , соответствует слабой адсорбции молекул СО на поверхности диоксида титана при комнатной температуре и хорошо согласуется с порядком этой величины на образцах диоксида титана, полученным различными экспериментальными и расчетными методами [5,9,14,[22][23][24][25].…”

Section: результаты и обсуждениеunclassified

Определение Коэффициента Экстинкции Моноксида Углерода, Адсорбированного На Диоксиде Титана

Буланин¹,

Михелева²,

Щепкин³

et al. 2021

Оптика И Спектроскопия

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The adsorption of carbon monoxide on the TiO2 (anatase) surface at room temperature was studied by infrared spectroscopy and volumetry. The experimental data obtained indicate weak adsorption of CO molecules on the exponentially heterogeneous surface. The adsorption heat decreases according to the logarithmic law in the coverage range of 0.002-0.03. The extinction coefficient of adsorbed CO for the heterogeneous CO/TiO2 system is calculated using the Bouguer-Lambert-Beer law with correction for the Lorenz field taken into account. The conditions for the applicability of the Bouguer-Lambert-Beer's law for the study of heterogeneous systems are discussed.

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First-principles study of CO adsorption on Os atom doped anatase TiO2 (1 0 1) surface

Cited by 7 publications

References 42 publications

Understanding the prototype catalyst TiO₂ surface with the help of density functional theory calculation

Understanding the prototype catalyst TiO₂ surface with the help of density functional theory calculation

First-Principles Study on the Adsorption Characteristics of Corrosive Species on Passive Film TiO2 in a NaCl Solution Containing H2S and CO2

Определение Коэффициента Экстинкции Моноксида Углерода, Адсорбированного На Диоксиде Титана

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First-principles study of CO adsorption on Os atom doped anatase TiO2 (1 0 1) surface

Cited by 7 publications

References 42 publications

Understanding the prototype catalyst TiO2 surface with the help of density functional theory calculation

Understanding the prototype catalyst TiO2 surface with the help of density functional theory calculation

First-Principles Study on the Adsorption Characteristics of Corrosive Species on Passive Film TiO2 in a NaCl Solution Containing H2S and CO2

Определение Коэффициента Экстинкции Моноксида Углерода, Адсорбированного На Диоксиде Титана

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Understanding the prototype catalyst TiO₂ surface with the help of density functional theory calculation

Understanding the prototype catalyst TiO₂ surface with the help of density functional theory calculation