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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 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.

Authors:
 [1];  [1]
  1. University of South CarolinaDepartment of Chemical Engineering 301 South Main Street 29208 Columbia, South Carolina USA
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE
OSTI Identifier:
1543481
Resource Type:
Journal Article
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:
Engineering

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.
@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. 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},
issn = {0009-286X},
number = 10,
volume = 89,
place = {United States},
year = {2017},
month = {9}
}

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