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Titania‐Supported Single‐Atom Platinum Catalyst for Water‐Gas Shift Reaction

Ammal, Salai Cheettu / Heyden, Andreas

Density functional theory (DFT) and microkinetic modeling are used to examine the water‐gas shift (WGS) reaction on TiO₂(110)‐supported single Pt atoms. A CO‐adsorbed Pt atom supported on a TiO₂ surface exhibits a lower activity for the WGS than the Pt²⁺ ion supported on a doped TiO₂ surface, although DFT predicts the CO‐adsorbed Pt on an undoped TiO₂ surface to be thermodynamically more stable. Trends observed in WGS activity for different active sites of TiO₂‐supported Pt catalysts can be explained in terms of CO adsorption strength and the ability to form an oxygen vacancy on the oxide support.

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Titania‐Supported Single‐Atom Platinum Catalyst for Water‐Gas Shift Reaction

Ammal, Salai Cheettu / Heyden, Andreas

Density functional theory (DFT) and microkinetic modeling are used to examine the water‐gas shift (WGS) reaction on TiO₂(110)‐supported single Pt atoms. A CO‐adsorbed Pt atom supported on a TiO₂ surface exhibits a lower activity for the WGS than the Pt²⁺ ion supported on a doped TiO₂ surface, although DFT predicts the CO‐adsorbed Pt on an undoped TiO₂ surface to be thermodynamically more stable. Trends observed in WGS activity for different active sites of TiO₂‐supported Pt catalysts can be explained in terms of CO adsorption strength and the ability to form an oxygen vacancy on the oxide support.

Titania‐Supported Single‐Atom Platinum Catalyst for Water‐Gas Shift Reaction

Ammal, Salai Cheettu / Heyden, Andreas

Density functional theory (DFT) and microkinetic modeling are used to examine the water‐gas shift (WGS) reaction on TiO₂(110)‐supported single Pt atoms. A CO‐adsorbed Pt atom supported on a TiO₂ surface exhibits a lower activity for the WGS than the Pt²⁺ ion supported on a doped TiO₂ surface, although DFT predicts the CO‐adsorbed Pt on an undoped TiO₂ surface to be thermodynamically more stable. Trends observed in WGS activity for different active sites of TiO₂‐supported Pt catalysts can be explained in terms of CO adsorption strength and the ability to form an oxygen vacancy on the oxide support.

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Title:

Titania‐Supported Single‐Atom Platinum Catalyst for Water‐Gas Shift Reaction

Contributors:

Ammal, Salai Cheettu (author) / Heyden, Andreas (author)

Published in:

Chemie Ingenieur Technik ; 89 ; 1343-1349

Publication date:

2017-10-01

Size:

7 pages

ISSN:

0009-286X , 1522-2640

DOI:

https://doi.org/10.1002/cite.201700046

Type of media:

Article (Journal)

Type of material:

Electronic Resource

Language:

English

Keywords:

Heterogeneous catalysis , Single platinum atom , Density functional theory , Water‐gas shift reaction , Microkinetic modeling

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