Mechanistic Investigation of Methanol Oxidation on Au/TiO2: A Combined DRIFT and DFT Study

Belletti, Gustavo Daniel; Colombo, Estefania; Cabana, Nancy C.; Quaino, Paola; Collins, Sebastián E.

doi:10.1007/s11244-022-01620-7

Cited by 1 publication

(3 citation statements)

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“…246 based on DFT calculations (Figure 39). 245 Methanol is adsorbed on the TiO 2 surface as a methoxy species. The adsorbed species is oxidized on gold support sites at the interface.…”

Section: Methanol and Derivativesmentioning

confidence: 99%

“…F I G U R E 3 9 Proposed reaction mechanism for methanol oxidation on a Au/TiO 2 rutile surface. 245 F I G U R E 4 0 Calculated energy profile of 2-propanol dehydration on the hydroxylated anatase TiO 2 (101) and (001) surfaces via the E2 mechanism. 246 based on DFT calculations (Figure 39).…”

Section: Methanol and Derivativesmentioning

confidence: 99%

“…CH 3 OH can also be catalytically oxidized to CO 2 on an Au‐supported TiO 2 surface, and a mechanism was proposed by Belletti et al based on DFT calculations (Figure 39). 245 Methanol is adsorbed on the TiO 2 surface as a methoxy species. The adsorbed species is oxidized on gold support sites at the interface.…”

Section: The Adsorption Activation and Reaction Of Organic Moleculesmentioning

confidence: 99%

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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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“…246 based on DFT calculations (Figure 39). 245 Methanol is adsorbed on the TiO 2 surface as a methoxy species. The adsorbed species is oxidized on gold support sites at the interface.…”

Section: Methanol and Derivativesmentioning

confidence: 99%

Section: Methanol and Derivativesmentioning

confidence: 99%

Section: The Adsorption Activation and Reaction Of Organic Moleculesmentioning

confidence: 99%

See 1 more Smart Citation

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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Mechanistic Investigation of Methanol Oxidation on Au/TiO2: A Combined DRIFT and DFT Study

Cited by 1 publication

References 54 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

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Mechanistic Investigation of Methanol Oxidation on Au/TiO2: A Combined DRIFT and DFT Study

Cited by 1 publication

References 54 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

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Product

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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