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Title: A DFT study into the kinetic tissues in heterogeneous catalysis
Author: Wang, Yulong
Awarding Body: Queen's University Belfast
Current Institution: Queen's University Belfast
Date of Award: 2014
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Full text unavailable from EThOS. Thesis embargoed until 01 Aug 2019
In this thesis, the kinetic issues in heterogeneous catalysis was widely investigated and developed except chapter 3 as an independent project. The micro-kinetics simulation was employed to investigate the activity as well as the selectivity in heterogeneous catalysis. Then we noticed the adsorbate-adsorbate interaction which could impose significant effect on the kinetic behaviour and was focused to building a bridge to connect the adsorbate-adsorbate interaction with the catalytic activity. In this situation, we first brought out a new micro-kinetics model to include the adsorbateadsorbate interaction on surface and em:ploy it in the reaction of I -butene to 2-butene in chapter 5. Moreover, we have frn1her studied the general trend of coverage effect on the BEP relation as well as the volcano curve which are considered as the key building blocks in theoretical calculation in heterogeneous catalysis. In the last chapter, we created a novel Kinetic Monte Carlo Simulation method that can address the lateral interaction to study the mysterious 'synergic effect' for bimetallic catalyst. It is admitted that coverage effect is a complex and widely existed issue while our method is qualitatively rather than quantitatively to address the impact. However, with our results, the understanding of the general trend as well as the nature behind the coverage effect is more clear and easy to understand.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available