CAMBRIDGE-CRANFIELD HIGH PERFORMANCE COMPUTING FACILITY

Abstracts for Talks at CCHPCF Launch Event
Thursday 30th October 2-6pm, CMS

Computational Catalysis for Cleaner Car Exhausts
Dr Stephen Jenkins Chemical Laboratory

The new generation of lean-burn automobile engines present significant difficulties for existing catalytic converters, due to the presence of excess oxygen in the exhaust stream. The key problem lies in catalysing the reduction of nitric oxide (NO) in a strongly oxidising environment. Calculations performed at the CCHPCF over recent months shed light on the reasons why iridium catalysts may outperform platinum catalysts, both in terms of their activity for NO reduction and their selectivity towards formation of the desired reaction products. Future work is intended to address the problem of oxygen-poisoning of the catalyst particles, through consideration of hydrocarbon additives and bimetallic catalysts. The talk will emphasise the role of computational chemistry in defining optimal directions for subsequent experimental investigation, consistent with the ultimate goal of rational catalyst design from first-principles.