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Title: Strongly Modified Scaling of CO Hydrogenation in Metal Supported TiO Nanostripes

Abstract

The boundary between a metal-oxide and its metal support (metal-oxide|support) provides an intriguing structural interface for heterogeneous catalysis. The hydrogenation of CO is a reaction step believed to be rate limiting in electro-chemical CO2 reduction. Density functional theory (DFT) calculations were performed to study this reaction step for a class of catalytic material: metal supported TiO nanostripe. The most stable adsorption sites were identified for all metal supports which showed a striking difference in adsorbate geometry between the strong and weak binding metal supports. The modified CO hydrogenation scaling shows a significant strengthening over (111) and (211) transition metal surfaces. Such enhancement can be attributed to a combination of geometrical effects and metal-oxide|support electronic interactions. A correlation analysis was performed to identify the key features needed to accurately predict *CO and *CHO adsorption energies on the TiO nanostripes and to further validate our physical analysis of the results. This structural motif seems to be a promising avenue to explore scaling modification in other metal-oxide materials and reactions.

Authors:
ORCiD logo [1]; ORCiD logo [2];  [3]; ORCiD logo [2]; ORCiD logo [2]
  1. SUNCAT Center for Interface Science and Catalysis, Department of Chemical Engineering, Stanford University, Stanford, California 94305, United States
  2. SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, United States
  3. SUNCAT Center for Interface Science and Catalysis, Department of Chemical Engineering, Stanford University, Stanford, California 94305, United States; SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, United States; Department of Physics, Technical University of Denmark, DK-2800, Kgs. Lyngby, Denmark
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1490983
Alternate Identifier(s):
OSTI ID: 1490748
Grant/Contract Number:  
AC02-76SF00515
Resource Type:
Accepted Manuscript
Journal Name:
ACS Catalysis
Additional Journal Information:
Journal Volume: 8; Journal Issue: 11; Journal ID: ISSN 2155-5435
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; CO hydrogenation; CO2 reduction; computational catalysis; DFT; metal-oxides; nanostripe; scaling relations; ultrathin overlayers

Citation Formats

Sandberg, Robert B., Hansen, Martin H., Nørskov, Jens K., Abild-Pedersen, Frank, and Bajdich, Michal. Strongly Modified Scaling of CO Hydrogenation in Metal Supported TiO Nanostripes. United States: N. p., 2018. Web. doi:10.1021/acscatal.8b03327.
Sandberg, Robert B., Hansen, Martin H., Nørskov, Jens K., Abild-Pedersen, Frank, & Bajdich, Michal. Strongly Modified Scaling of CO Hydrogenation in Metal Supported TiO Nanostripes. United States. doi:10.1021/acscatal.8b03327.
Sandberg, Robert B., Hansen, Martin H., Nørskov, Jens K., Abild-Pedersen, Frank, and Bajdich, Michal. Thu . "Strongly Modified Scaling of CO Hydrogenation in Metal Supported TiO Nanostripes". United States. doi:10.1021/acscatal.8b03327. https://www.osti.gov/servlets/purl/1490983.
@article{osti_1490983,
title = {Strongly Modified Scaling of CO Hydrogenation in Metal Supported TiO Nanostripes},
author = {Sandberg, Robert B. and Hansen, Martin H. and Nørskov, Jens K. and Abild-Pedersen, Frank and Bajdich, Michal},
abstractNote = {The boundary between a metal-oxide and its metal support (metal-oxide|support) provides an intriguing structural interface for heterogeneous catalysis. The hydrogenation of CO is a reaction step believed to be rate limiting in electro-chemical CO2 reduction. Density functional theory (DFT) calculations were performed to study this reaction step for a class of catalytic material: metal supported TiO nanostripe. The most stable adsorption sites were identified for all metal supports which showed a striking difference in adsorbate geometry between the strong and weak binding metal supports. The modified CO hydrogenation scaling shows a significant strengthening over (111) and (211) transition metal surfaces. Such enhancement can be attributed to a combination of geometrical effects and metal-oxide|support electronic interactions. A correlation analysis was performed to identify the key features needed to accurately predict *CO and *CHO adsorption energies on the TiO nanostripes and to further validate our physical analysis of the results. This structural motif seems to be a promising avenue to explore scaling modification in other metal-oxide materials and reactions.},
doi = {10.1021/acscatal.8b03327},
journal = {ACS Catalysis},
number = 11,
volume = 8,
place = {United States},
year = {2018},
month = {9}
}

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