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

Ammal, Salai Cheettu; Heyden, Andreas

doi:10.1002/cite.201700046

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

Journal Article · 04 September 2017 · Chemie-Ingenieur-Technik

DOI: https://doi.org/10.1002/cite.201700046 · OSTI ID:1543481

Ammal, Salai Cheettu ^[1]; Heyden, Andreas ^[1]

Univ. of South Carolina,Columbia, SC (United States). Dept. of Chemical Engineering

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.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE

OSTI ID:: 1543481

Alternate ID(s):: OSTI ID: 1378383

Journal Information:: Chemie-Ingenieur-Technik, Journal Name: Chemie-Ingenieur-Technik Journal Issue: 10 Vol. 89; ISSN 0009-286X

Country of Publication:: United States

Language:: English

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