title: Quantum Mechanical Modeling of Surface Reactions in Storage Catalytic Converters
creator: Tutuianu, Monica
subject: ddc-540
subject: 540 Chemistry and allied sciences
description: Pollutant reduction of internal combustion engines plays an essential role in automotive industry research and development. Exhaust-gas after-treatment using catalytic converters is of key importance to this goal. Storage catalytic converters based on barium oxide are a technology with promising potential to meet current and future emission standards for nitric oxides (NOx) abatement of lean-burning gasoline and Diesel engines. The aim of this work was to develop elementary reaction steps and determine kinetic parameters for the NOx storage reaction mechanism by means of density functional theory (DFT). DFT has proven a powerful tool in investigating microscopic aspects of heterogeneous reactions. Electronic structure calculations were performed for adsorption of different molecules on two surfaces relevant in automotive exhaust gas purification: barium oxide and platinum.
date: 2007
type: Dissertation
type: info:eu-repo/semantics/doctoralThesis
type: NonPeerReviewed
format: application/pdf
identifier: https://archiv.ub.uni-heidelberg.de/volltextserverhttps://archiv.ub.uni-heidelberg.de/volltextserver/7477/1/Tutuianu.pdf
identifier: DOI:10.11588/heidok.00007477
identifier: urn:nbn:de:bsz:16-opus-74772
identifier:   Tutuianu, Monica  (2007) Quantum Mechanical Modeling of Surface Reactions in Storage Catalytic Converters.  [Dissertation]     
relation: https://archiv.ub.uni-heidelberg.de/volltextserver/7477/
rights: info:eu-repo/semantics/openAccess
rights: http://archiv.ub.uni-heidelberg.de/volltextserver/help/license_urhg.html
language: eng