skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Activity Trends for Catalytic CO and NO Co-Oxidation at Low Temperature Diesel Emission Conditions

Abstract

The diesel oxidation catalyst (DOC) is an essential component of modern vehicle emissions control systems. The pervasive challenge for low temperature oxidation of engine exhaust gas is the mutual inhibition between the various pollutants, causing a marked increase in light-off temperature. Using a combination of density functional theory and descriptor-based microkinetic modeling, we have screened catalysts for low temperature co-oxidation of CO and NO with specific emphasis on minimizing inhibition effects. Compared to standard Pt–Pd alloys, we find that coinage metal alloys, i.e., Cu, Ag, and Au with at least one oxophilic constituent, should possess more robust low temperature activity with minimal inhibition. We attribute this remarkable performance to high surface concentrations of oxygen due to the oxophilic component and less competitive adsorption between CO and NO to the exposed coinage metal sites. We believe that these fundamental insights provide valuable design principles for improved low temperature oxidation catalysts.

Authors:
ORCiD logo [1]; ORCiD logo [1]
  1. Univ. of Houston, TX (United States). Dept. of Chemical and Biomolecular Engineering
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE); USDOE Office of Science (SC); National Science Foundation (NSF)
OSTI Identifier:
1543618
Grant/Contract Number:  
AC02-05CH11231; ACI-1548562; 1531814
Resource Type:
Accepted Manuscript
Journal Name:
Industrial and Engineering Chemistry Research
Additional Journal Information:
Journal Volume: 57; Journal Issue: 38; Journal ID: ISSN 0888-5885
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
Engineering

Citation Formats

Song, Yuying, and Grabow, Lars C. Activity Trends for Catalytic CO and NO Co-Oxidation at Low Temperature Diesel Emission Conditions. United States: N. p., 2018. Web. doi:10.1021/acs.iecr.8b01905.
Song, Yuying, & Grabow, Lars C. Activity Trends for Catalytic CO and NO Co-Oxidation at Low Temperature Diesel Emission Conditions. United States. doi:10.1021/acs.iecr.8b01905.
Song, Yuying, and Grabow, Lars C. Tue . "Activity Trends for Catalytic CO and NO Co-Oxidation at Low Temperature Diesel Emission Conditions". United States. doi:10.1021/acs.iecr.8b01905. https://www.osti.gov/servlets/purl/1543618.
@article{osti_1543618,
title = {Activity Trends for Catalytic CO and NO Co-Oxidation at Low Temperature Diesel Emission Conditions},
author = {Song, Yuying and Grabow, Lars C.},
abstractNote = {The diesel oxidation catalyst (DOC) is an essential component of modern vehicle emissions control systems. The pervasive challenge for low temperature oxidation of engine exhaust gas is the mutual inhibition between the various pollutants, causing a marked increase in light-off temperature. Using a combination of density functional theory and descriptor-based microkinetic modeling, we have screened catalysts for low temperature co-oxidation of CO and NO with specific emphasis on minimizing inhibition effects. Compared to standard Pt–Pd alloys, we find that coinage metal alloys, i.e., Cu, Ag, and Au with at least one oxophilic constituent, should possess more robust low temperature activity with minimal inhibition. We attribute this remarkable performance to high surface concentrations of oxygen due to the oxophilic component and less competitive adsorption between CO and NO to the exposed coinage metal sites. We believe that these fundamental insights provide valuable design principles for improved low temperature oxidation catalysts.},
doi = {10.1021/acs.iecr.8b01905},
journal = {Industrial and Engineering Chemistry Research},
number = 38,
volume = 57,
place = {United States},
year = {2018},
month = {8}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

Save / Share: