CO oxidation on PdO catalysts with perfect and defective rutile-TiO2 as supports: Elucidating the role of oxygen vacancy in support by DFT calculations

2017 ◽  
Vol 401 ◽  
pp. 49-56 ◽  
Author(s):  
Xiao Li ◽  
Xiongfei Sun ◽  
Xianglan Xu ◽  
Wenming Liu ◽  
Honggen Peng ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
Dft Calculations ◽  
Co Oxidation ◽  
Rutile Tio2

scholarly journals CHEMISORPTION OF ENROFLOXACIN ON RUTILE-TIO2 (110) SURFACE: A THEORETICAL INVESTIGATION

2019 ◽  
Vol 57 (4) ◽  
pp. 449
Author(s):  
Trung Tien Nguyen ◽  
Tri Ngoc Nguyen ◽  
Dai Quoc Ho
Keyword(s):  
Hydrogen Bond ◽  
Chemical Analysis ◽  
Dft Calculations ◽  
Quantum Chemical ◽  
Adsorption Process ◽  
Stable Configuration ◽  
Quantum Chemical Analysis ◽  
Rutile Tio2 ◽  
The Stability

We investigated the adsorption of enrofloxacin (ENR) antibiotic on rutile-TiO2 (r-TiO2­) (110) surface using DFT calculations. Stable configurations of the adsorption of ENR on r-TiO2 (110) were observed. The origin and role of interactions in stablizing the configurations are thoroughly analyzed using NBO and AIM analyses. Obtained results indicate that the adsorption process is characterized as a strong chemisorption with an associated energy of ca. -35.1 kcal.mol-1 for the most stable configuration. Quantum chemical analysis shows that the stability of configurations is mainly determined by >C=O∙∙∙Ti5f electrostatic interaction along with supplement of H∙∙∙Ob hydrogen bond.

CO Oxidation at Rutile TiO2(110): Role of Oxygen Vacancies and Titanium Interstitials

ACS Catalysis ◽  
2015 ◽  
Vol 5 (4) ◽  
pp. 2042-2050 ◽  
Author(s):  
Yan-Yan Yu ◽  
Xue-Qing Gong
Keyword(s):  
Co Oxidation ◽  
Oxygen Vacancies ◽  
Rutile Tio2

Thermal-, photo- and electron-induced reactivity of hydrogen species on rutile TiO2(110) surface: Role of oxygen vacancy

2018 ◽  
Vol 29 (6) ◽  
pp. 752-756 ◽  
Author(s):  
Zongfang Wu ◽  
Feng Xiong ◽  
Zhengming Wang ◽  
Weixin Huang
Keyword(s):  
Oxygen Vacancy ◽  
Rutile Tio2

Activation of an Ir-in-CeO2 catalyst by pulses of CO: The role of oxygen vacancy and carbonates in CO oxidation

2012 ◽  
Vol 180 (1) ◽  
pp. 155-160 ◽  
Author(s):  
Jian Lin ◽  
Yanqiang Huang ◽  
Lin Li ◽  
Aiqin Wang ◽  
Wansheng Zhang ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
Co Oxidation

Hydroxyls-Involved Interfacial CO Oxidation Catalyzed by FeOx(111) Monolayer Islands Supported on Pt(111) and the Unique Role of Oxygen Vacancy

2011 ◽  
Vol 115 (29) ◽  
pp. 14290-14299 ◽  
Author(s):  
Lingshun Xu ◽  
Zongfang Wu ◽  
Yulin Zhang ◽  
Bohao Chen ◽  
Zhiquan Jiang ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
Co Oxidation ◽  
Unique Role

scholarly journals Conversion of Methanol on Rutile TiO2 (110) and Tungsten Oxide Clusters: 2. The Role of Defects and Electron Transfer in Bifunctional Oxidic Photocatalysts

2021 ◽  
Author(s):  
Lars Mohrhusen ◽  
Jessica Kräuter ◽  
Katharina Al-Shamery
Keyword(s):  
Electron Transfer ◽  
Transition Metal ◽  
Metal Oxide ◽  
Tungsten Oxide ◽  
Organic Compounds ◽  
Uv Irradiation ◽  
Organic P ◽  
Rutile Tio2 ◽  
Metal Oxide Surfaces

The photochemical conversion of organic compounds on tailored transition metal oxide surfaces by (UV) irradiation has found wide applications ranging from the production of chemicals to the degradation of organic...

γ-Valerolactone-Introduced Controlled-Isomerization of Glucose for Lactic Acid Production over Sn-Beta Catalyst

2021 ◽  
Author(s):  
Xinpeng Zhao ◽  
Zhimin Zhou ◽  
hu luo ◽  
Yanfei Zhang ◽  
Wang Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Lactic Acid ◽  
Dft Calculations ◽  
Acid Production ◽  
Density Functional ◽  
Lactic Acid Production ◽  
Hydrothermal Conversion ◽  
Functional Theory ◽  
Environment Friendly

Combined experiments and density functional theory (DFT) calculations provided insights into the role of the environment-friendly γ-valerolactone (GVL) as a solvent in the hydrothermal conversion of glucose into lactic acid...

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