CO₂ Activation on Cu/TiO₂ Nanostructures: Importance of Dual Binding Site Article Swipe

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Ilaria Barlocco , Farahnaz Maleki , Gianfranco Pacchioni ·

YOU? · · 2023 · Open Access · · DOI: https://doi.org/10.1002/chem.202300757

CO 2 adsorption and activation on Cu single atom catalysts and Cu nanoclusters supported on the (110) surface of rutile and on the (101) surface of anatase TiO 2 have been investigated by means of first principles electronic structure calculations. The role of oxide reduction associated to the presence of oxygen vacancies has been considered. Five main messages emerge from this study. (1) CO 2 activation on Cu/TiO 2 nanostructures is surface sensitive, as the rutile and anatase surfaces can exhibit different behaviors; (2) the surface morphology is essential since CO 2 is activated only when the molecule can simultaneously bind to at least two active sites, such as a Cu atom on one side and an oxide ion on the other site; (3) Cu atoms on TiO 2 are in the +I oxidation state and can bind and activate CO 2 via charge transfer from the oxide; (4) on supported Cu clusters CO 2 activation occurs mostly at the metal/oxide interface; (5) the presence of O vacancy sites facilitates the spontaneous dissociation of CO 2 to CO, or increases the electron density of the metal catalyst, two effects that can influence the mechanism of CO 2 reduction to methanol or other chemicals.

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Dissociation (Chemistry)

Concepts

Nanoclusters Anatase Oxide Catalysis Rutile Metal Materials science Dissociation (chemistry) Atom (system on chip) Electron transfer Inorganic chemistry Chemistry Photochemistry Nanotechnology Physical chemistry Computer science Photocatalysis Biochemistry Metallurgy Organic chemistry Embedded system

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Type: article
Language: en
Landing Page: https://doi.org/10.1002/chem.202300757
PDF: https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/chem.202300757
OA Status: hybrid
Cited By: 13
References: 65
Related Works: 10
OpenAlex ID: https://openalex.org/W4362657408

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DOI: https://doi.org/10.1002/chem.202300757

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Title: CO₂ Activation on Cu/TiO₂ Nanostructures: Importance of Dual Binding Site

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Type: article

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Language: en

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Publication year: 2023

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Publication date: 2023-04-06

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Authors: Ilaria Barlocco, Farahnaz Maleki, Gianfranco Pacchioni

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Landing page: https://doi.org/10.1002/chem.202300757

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Concepts: Nanoclusters, Anatase, Oxide, Catalysis, Rutile, Metal, Materials science, Dissociation (chemistry), Atom (system on chip), Electron transfer, Inorganic chemistry, Chemistry, Photochemistry, Nanotechnology, Physical chemistry, Computer science, Photocatalysis, Biochemistry, Metallurgy, Organic chemistry, Embedded system

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Cited by: 13

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Citations by year (recent): 2025: 5, 2024: 8

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CO2 Activation on Cu/TiO2 Nanostructures: Importance of Dual Binding Site Article Swipe

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CO₂ Activation on Cu/TiO₂ Nanostructures: Importance of Dual Binding Site Article Swipe