Complex catalytic behaviors of CuTiOx mixed-oxide during CO oxidation

Kim, Hyun You; Liu, Ping

doi:10.1021/acs.jpcc.5b07099

Title: Complex catalytic behaviors of CuTiO_x mixed-oxide during CO oxidation

Abstract

Mixed metal oxides have attracted considerable attention in heterogeneous catalysis due to the unique stability, reactivity, and selectivity. Here, the activity and stability of the CuTiO_x monolayer film supported on Cu(111), CuTiO_x/Cu(111), during CO oxidation was explored using density functional theory (DFT). The unique structural frame of CuTiO_x is able to stabilize and isolate a single Cu⁺ site on the terrace, which is previously proposed active for CO oxidation. Furthermore, it is not the case, where the reaction via both the Langmuir–Hinshelwood (LH) and the Mars-van Krevelen (M-vK) mechanisms are hindered on such single Cu⁺ site. Upon the formation of step-edges, the synergy among Cu^δ+ sites, TiO_x matrix, and Cu(111) is able to catalyze the reaction well. Depending on temperatures and partial pressure of CO and O₂, the surface structure varies, which determines the dominant mechanism. In accordance with our results, the Cu^δ+ ion alone does not work well for CO oxidation in the form of single sites, while the synergy among multiple active sites is necessary to facilitate the reaction.

Authors:

Kim, Hyun You ^[1]; Liu, Ping ^[2]

Chungnam National Univ., Daejeon (Korea); Brookhaven National Lab. (BNL), Upton, NY (United States)
Brookhaven National Lab. (BNL), Upton, NY (United States)

Publication Date:: Mon Sep 21 00:00:00 EDT 2015

Research Org.:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1224192

Report Number(s):: BNL-108461-2015-JA
Journal ID: ISSN 1932-7447; R&D Project: 16068; KC0403020

Grant/Contract Number:: SC00112704

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry. C

Additional Journal Information:: Journal Volume: 119; Journal Issue: 40; Journal ID: ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 30 DIRECT ENERGY CONVERSION; CO oxidation; CuTiO_x; mechanism; mixed oxide; DFT

Citation Formats


                    Kim, Hyun You, and Liu, Ping. Complex catalytic behaviors of CuTiOx mixed-oxide during CO oxidation.  United States: N. p., 2015. 
Web.  doi:10.1021/acs.jpcc.5b07099.

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                    Kim, Hyun You, & Liu, Ping. Complex catalytic behaviors of CuTiOx mixed-oxide during CO oxidation.  United States.  https://doi.org/10.1021/acs.jpcc.5b07099

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                    Kim, Hyun You, and Liu, Ping. Mon .  
"Complex catalytic behaviors of CuTiOx mixed-oxide during CO oxidation".  United States.  https://doi.org/10.1021/acs.jpcc.5b07099.  https://www.osti.gov/servlets/purl/1224192.

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@article{osti_1224192,

  title        = {Complex catalytic behaviors of CuTiOx mixed-oxide during CO oxidation},

  author       = {Kim, Hyun You and Liu, Ping},

  abstractNote = {Mixed metal oxides have attracted considerable attention in heterogeneous catalysis due to the unique stability, reactivity, and selectivity. Here, the activity and stability of the CuTiOx monolayer film supported on Cu(111), CuTiOx/Cu(111), during CO oxidation was explored using density functional theory (DFT). The unique structural frame of CuTiOx is able to stabilize and isolate a single Cu+ site on the terrace, which is previously proposed active for CO oxidation. Furthermore, it is not the case, where the reaction via both the Langmuir–Hinshelwood (LH) and the Mars-van Krevelen (M-vK) mechanisms are hindered on such single Cu+ site. Upon the formation of step-edges, the synergy among Cuδ+ sites, TiOx matrix, and Cu(111) is able to catalyze the reaction well. Depending on temperatures and partial pressure of CO and O2, the surface structure varies, which determines the dominant mechanism. In accordance with our results, the Cuδ+ ion alone does not work well for CO oxidation in the form of single sites, while the synergy among multiple active sites is necessary to facilitate the reaction.},

  doi          = {10.1021/acs.jpcc.5b07099},

  journal      = {Journal of Physical Chemistry. C},

  number       = 40,

  volume       = 119,

  place        = {United States},

  year         = {Mon Sep 21 00:00:00 EDT 2015},

  month        = {Mon Sep 21 00:00:00 EDT 2015}

}

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Title: Complex catalytic behaviors of CuTiOx mixed-oxide during CO oxidation

Abstract

Citation Formats

Oxidative Dehydrogenation of Methanol to Formaldehyde by Isolated Vanadium, Molybdenum, and Chromium Oxide Clusters Supported on Rutile TiO 2 (110) journal, August 2009

Generalized Gradient Approximation Made Simple journal, October 1996

Unique Properties of Ceria Nanoparticles Supported on Metals: Novel Inverse Ceria/Copper Catalysts for CO Oxidation and the Water-Gas Shift Reaction journal, January 2013

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Trends in the Catalytic CO Oxidation Activity of Nanoparticles journal, June 2008

Projector augmented-wave method journal, December 1994

The Unique Properties of the Oxide-Metal Interface: Reaction of Ethanol on an Inverse Model CeO x –Au(111) Catalyst journal, October 2014

Catalysis by Doped Oxides journal, December 2012

Water-gas shift reaction on oxide/Cu(111): Rational catalyst screening from density functional theory journal, November 2010

Role of Ceria in Oxidative Dehydrogenation on Supported Vanadia Catalysts journal, February 2010

Highly active copper-ceria and copper-ceria-titania catalysts for methanol synthesis from CO2 journal, July 2014

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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

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Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal, January 1998

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Title: Complex catalytic behaviors of CuTiO_x mixed-oxide during CO oxidation

Oxidative Dehydrogenation of Methanol to Formaldehyde by Isolated Vanadium, Molybdenum, and Chromium Oxide Clusters Supported on Rutile TiO ₂ (110)
journal, August 2009

Generalized Gradient Approximation Made Simple
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journal, January 2013

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journal, December 1994

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Gold, Copper, and Platinum Nanoparticles Dispersed on CeO _x /TiO ₂ (110) Surfaces: High Water-Gas Shift Activity and the Nature of the Mixed-Metal Oxide at the Nanometer Level
journal, January 2010

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journal, December 2012

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journal, October 2013

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