Development of a Detailed Microkinetic Model for Diesel Emissions Oxidation on Pt

Hom  Sharma, University of Connecticut

Hom N. Sharma and Ashish B. Mhadeshwar
Chemical, Materials, and Biomolecular Engineering and Center for Clean Energy Engineering, University of Connecticut, Storrs, CT

Engine and turbine exhaust emissions severely impact human health and
environment. The precious metal-based Diesel oxidation catalyst (DOC) plays a fundamental role in reducing diesel fuel particulate matter and other harmful emissions such as hydrocarbons (HC), carbon monoxide (CO) and nitric oxides (NOx). Despite the extensive research on these catalysts, comprehensive and predictive kinetic models for
simultaneous prediction of multiple emissions oxidation are needed. In this work, we will discuss the development of a detailed 130 elementary-steps microkinetic model that accounts for (i) CO oxidation, (ii) NO oxidation, (iii) oxidation of other N-containing
emissions, such as NH3 and HCN, and (iv) oxidation of toxic aldehydes, such as HCHO. The detailed mechanism development is carried out using several parameter estimation techniques: semi-empirical Unity Bond Index-Quadratic Exponential Potential (UBI-QEP),Transition State Theory (TST), quantum mechanical Density Functional Theory (DFT), and temperature programmed experiments (TPD/R). We will discuss the model predictions for catalytic oxidation of various emission components in fixed bed and monolith reactors under practically relevant operating conditions.

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