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Title: Titania-Supported Single-Atom Platinum Catalyst for Water-Gas Shift Reaction

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. Finally, 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:
 [1];  [1]
  1. 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. doi:10.1002/cite.201700046.
Ammal, Salai Cheettu, and Heyden, Andreas. Tue . "Titania-Supported Single-Atom Platinum Catalyst for Water-Gas Shift Reaction". United States. doi: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 = {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. Finally, 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.},
doi = {10.1002/cite.201700046},
journal = {Chemie-Ingenieur-Technik},
number = 10,
volume = 89,
place = {United States},
year = {2017},
month = {9}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

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Cited by: 2 works
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Figures / Tables:

Table 1 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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      Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.