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Title: Towards the rational design of heterogeneous catalysts using density functional theory calculations
Author: Wang, Ziyun
ISNI:       0000 0004 5992 7783
Awarding Body: Queen's University Belfast
Current Institution: Queen's University Belfast
Date of Award: 2015
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Heterogeneous catalysis is crucial in many areas of the chemical and energy industries, which was estimated to be used in 90% of all chemical processes despite its importance, most catalysts were found using trial-and-error approaches. Methods that can design new catalysts rationally is highly necessary. One promising approach is to take the advantage of the increasing computational capacity and the state-of-the-art calculation method to screen and design new heterogeneous catalysts. Such an approach requires not only a deep understanding of reaction mechanisms and activities in heterogeneous catalysis, but also rational design schemes. Therefore, in the first half part of the thesis, first-principle calculations within the Density Functional Theory (DFT) framework together with micro-kinetic modelling were used to understand the mechanisms and activities in heterogeneous catalysis. In the second half, some design schemes were proposed including the multi-phase surface design, gradient based optimization and inverse design using activity contribution equation.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available