Titania-Supported Single-Atom Platinum Catalyst for Water-Gas Shift Reaction
Abstract
Abstract Density functional theory (DFT) and microkinetic modeling are used to examine the water‐gas shift (WGS) reaction on TiO 2 (110)‐supported single Pt atoms. A CO‐adsorbed Pt atom supported on a TiO 2 surface exhibits a lower activity for the WGS than the Pt 2+ ion supported on a doped TiO 2 surface, although DFT predicts the CO‐adsorbed Pt on an undoped TiO 2 surface to be thermodynamically more stable. Trends observed in WGS activity for different active sites of TiO 2 ‐supported Pt catalysts can be explained in terms of CO adsorption strength and the ability to form an oxygen vacancy on the oxide support.
- Authors:
-
- Univ. of South Carolina,Columbia, SC (United States). Dept. of Chemical Engineering
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1543481
- Alternate Identifier(s):
- OSTI ID: 1378383
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Chemie-Ingenieur-Technik
- Additional Journal Information:
- Journal Volume: 89; Journal Issue: 10; Journal ID: ISSN 0009-286X
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; engineering; density functional theory; heterogeneous catalysis; microkinetic modeling; single platinum atom; water-gas shift reaction
Citation Formats
Ammal, Salai Cheettu, and Heyden, Andreas. Titania-Supported Single-Atom Platinum Catalyst for Water-Gas Shift Reaction. United States: N. p., 2017.
Web. doi:10.1002/cite.201700046.
Ammal, Salai Cheettu, & Heyden, Andreas. Titania-Supported Single-Atom Platinum Catalyst for Water-Gas Shift Reaction. United States. https://doi.org/10.1002/cite.201700046
Ammal, Salai Cheettu, and Heyden, Andreas. Tue .
"Titania-Supported Single-Atom Platinum Catalyst for Water-Gas Shift Reaction". United States. https://doi.org/10.1002/cite.201700046. https://www.osti.gov/servlets/purl/1543481.
@article{osti_1543481,
title = {Titania-Supported Single-Atom Platinum Catalyst for Water-Gas Shift Reaction},
author = {Ammal, Salai Cheettu and Heyden, Andreas},
abstractNote = {Abstract Density functional theory (DFT) and microkinetic modeling are used to examine the water‐gas shift (WGS) reaction on TiO 2 (110)‐supported single Pt atoms. A CO‐adsorbed Pt atom supported on a TiO 2 surface exhibits a lower activity for the WGS than the Pt 2+ ion supported on a doped TiO 2 surface, although DFT predicts the CO‐adsorbed Pt on an undoped TiO 2 surface to be thermodynamically more stable. Trends observed in WGS activity for different active sites of TiO 2 ‐supported Pt catalysts can be explained in terms of CO adsorption strength and the ability to form an oxygen vacancy on the oxide support.},
doi = {10.1002/cite.201700046},
journal = {Chemie-Ingenieur-Technik},
number = 10,
volume = 89,
place = {United States},
year = {Tue Sep 05 00:00:00 EDT 2017},
month = {Tue Sep 05 00:00:00 EDT 2017}
}
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Figures / Tables:
Table 1: Kinetic parameters for the elementary steps considered in the redox pathway of the WGS reaction mechanism. Forward rate constants ($k$for) and equilibrium constants ($K$) were calculated at 573 K (and 1 bar partial pressure for gas molecules).
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