A mechanistic study on the simultaneous elimination of soot and nitric oxide from engine exhaust

Handle URI:
http://hdl.handle.net/10754/561738
Title:
A mechanistic study on the simultaneous elimination of soot and nitric oxide from engine exhaust
Authors:
Raj, Abhijeet; Zainuddin, Zakwan; Sander, Markus; Kraft, Markus
Abstract:
The non-catalytic interaction between soot and nitric oxide (NO) resulting in their simultaneous elimination was studied on different types of reactive site present on soot. The reaction mechanism proposed previously was extended by including seven new reaction pathways for which the reaction energetics and kinetics were studied using density functional theory and transition state theory. This has led to the calculation of a new rate for the removal of carbon monoxide (CO) from soot. The new pathways have been added to our polycyclic aromatic hydrocarbon (PAH) growth model and used to simulate the NO-soot interaction to form CO, N2 and N2O. The simulation results show satisfactory agreement with experiment for the new CO removal rate. The NO-soot reaction was found to depend strongly on the soot site type and temperature. For a set of temperatures, computed PAH structures were analysed to determine the functional groups responsible for the decrease in the reactivity of soot with NO with increasing reaction time. In isothermal conditions, it was found that as temperature is increased, the number of oxygen atoms remaining on the soot surface decreases, while the number of nitrogen atoms increases for a given reaction time. © 2010 Elsevier Ltd. All rights reserved.
KAUST Department:
Clean Combustion Research Center
Publisher:
Elsevier
Journal:
Carbon
Issue Date:
Apr-2011
DOI:
10.1016/j.carbon.2010.12.005
Type:
Article
ISSN:
00086223
Sponsors:
A.R. is grateful to Cambridge Commonwealth Trusts (CCT) and Clare College, Cambridge for their financial support. The authors highly acknowledge the support of EPSRC under EP/C547241/1 and EP/E01724X/1.
Appears in Collections:
Articles; Clean Combustion Research Center

Full metadata record

DC FieldValue Language
dc.contributor.authorRaj, Abhijeeten
dc.contributor.authorZainuddin, Zakwanen
dc.contributor.authorSander, Markusen
dc.contributor.authorKraft, Markusen
dc.date.accessioned2015-08-03T09:03:29Zen
dc.date.available2015-08-03T09:03:29Zen
dc.date.issued2011-04en
dc.identifier.issn00086223en
dc.identifier.doi10.1016/j.carbon.2010.12.005en
dc.identifier.urihttp://hdl.handle.net/10754/561738en
dc.description.abstractThe non-catalytic interaction between soot and nitric oxide (NO) resulting in their simultaneous elimination was studied on different types of reactive site present on soot. The reaction mechanism proposed previously was extended by including seven new reaction pathways for which the reaction energetics and kinetics were studied using density functional theory and transition state theory. This has led to the calculation of a new rate for the removal of carbon monoxide (CO) from soot. The new pathways have been added to our polycyclic aromatic hydrocarbon (PAH) growth model and used to simulate the NO-soot interaction to form CO, N2 and N2O. The simulation results show satisfactory agreement with experiment for the new CO removal rate. The NO-soot reaction was found to depend strongly on the soot site type and temperature. For a set of temperatures, computed PAH structures were analysed to determine the functional groups responsible for the decrease in the reactivity of soot with NO with increasing reaction time. In isothermal conditions, it was found that as temperature is increased, the number of oxygen atoms remaining on the soot surface decreases, while the number of nitrogen atoms increases for a given reaction time. © 2010 Elsevier Ltd. All rights reserved.en
dc.description.sponsorshipA.R. is grateful to Cambridge Commonwealth Trusts (CCT) and Clare College, Cambridge for their financial support. The authors highly acknowledge the support of EPSRC under EP/C547241/1 and EP/E01724X/1.en
dc.publisherElsevieren
dc.titleA mechanistic study on the simultaneous elimination of soot and nitric oxide from engine exhausten
dc.typeArticleen
dc.contributor.departmentClean Combustion Research Centeren
dc.identifier.journalCarbonen
dc.contributor.institutionDepartment of Chemical Engineering and Biotechnology, University of Cambridge, New Museums Site, Pembroke Street, Cambridge, CB2 3RA, United Kingdomen
kaust.authorRaj, Abhijeeten
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