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Title: Scaling-Relation-Based Analysis of Bifunctional Catalysis: The Case for Homogeneous Bimetallic Alloys

Abstract

Here, we present a generic analysis of the implications of energetic scaling relations on the possibilities for bifunctional gains at homogeneous bimetallic alloy catalysts. Such catalysts exhibit a large number of interface sites, where second-order reaction steps can involve intermediates adsorbed at different active sites. Using different types of model reaction schemes, we show that such site-coupling reaction steps can provide bifunctional gains that allow for a bimetallic catalyst composed of two individually poor catalyst materials to approach the activity of the optimal monomaterial catalyst. However, bifunctional gains cannot result in activities higher than the activity peak of the monomaterial volcano curve as long as both sites obey similar scaling relations, as is generally the case for bimetallic catalysts. These scaling-relation-imposed limitations could be overcome by combining different classes of materials such as metals and oxides.

Authors:
ORCiD logo [1]; ORCiD logo [2];  [3];  [4]
  1. Technische Univ. Munchen, Garching (Germany)
  2. Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States); Georgia Inst. of Technology, Atlanta, GA (United States)
  3. Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
  4. Technische Univ. Munchen, Garching (Germany); Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1369413
Grant/Contract Number:  
AC02-76SF00515
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
ACS Catalysis
Additional Journal Information:
Journal Volume: 7; Journal Issue: 6; 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; 36 MATERIALS SCIENCE; bifunctional catalysis; bimetallic alloys; computational chemistry; scaling relations; transition metals

Citation Formats

Andersen, Mie, Medford, Andrew J., Norskov, Jens K., and Reuter, Karsten. Scaling-Relation-Based Analysis of Bifunctional Catalysis: The Case for Homogeneous Bimetallic Alloys. United States: N. p., 2017. Web. doi:10.1021/acscatal.7b00482.
Andersen, Mie, Medford, Andrew J., Norskov, Jens K., & Reuter, Karsten. Scaling-Relation-Based Analysis of Bifunctional Catalysis: The Case for Homogeneous Bimetallic Alloys. United States. doi:10.1021/acscatal.7b00482.
Andersen, Mie, Medford, Andrew J., Norskov, Jens K., and Reuter, Karsten. Fri . "Scaling-Relation-Based Analysis of Bifunctional Catalysis: The Case for Homogeneous Bimetallic Alloys". United States. doi:10.1021/acscatal.7b00482. https://www.osti.gov/servlets/purl/1369413.
@article{osti_1369413,
title = {Scaling-Relation-Based Analysis of Bifunctional Catalysis: The Case for Homogeneous Bimetallic Alloys},
author = {Andersen, Mie and Medford, Andrew J. and Norskov, Jens K. and Reuter, Karsten},
abstractNote = {Here, we present a generic analysis of the implications of energetic scaling relations on the possibilities for bifunctional gains at homogeneous bimetallic alloy catalysts. Such catalysts exhibit a large number of interface sites, where second-order reaction steps can involve intermediates adsorbed at different active sites. Using different types of model reaction schemes, we show that such site-coupling reaction steps can provide bifunctional gains that allow for a bimetallic catalyst composed of two individually poor catalyst materials to approach the activity of the optimal monomaterial catalyst. However, bifunctional gains cannot result in activities higher than the activity peak of the monomaterial volcano curve as long as both sites obey similar scaling relations, as is generally the case for bimetallic catalysts. These scaling-relation-imposed limitations could be overcome by combining different classes of materials such as metals and oxides.},
doi = {10.1021/acscatal.7b00482},
journal = {ACS Catalysis},
number = 6,
volume = 7,
place = {United States},
year = {Fri Apr 14 00:00:00 EDT 2017},
month = {Fri Apr 14 00:00:00 EDT 2017}
}

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