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Title: Insight into complex systems in heterogeneous catalysis : ab initio study of solid supported metal clusters and the effects of oxygen doping on catalytic activity
Author: Li, Xianlong
ISNI:       0000 0004 6424 6392
Awarding Body: Queen's University Belfast
Current Institution: Queen's University Belfast
Date of Award: 2017
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Both of CO oxidation and water-gas-shift(WGS) reactions in the heterogeneous catalysis were investigated using density functional theory(DFT). Pd/CeO2, Au/TiO2, Pt oxide clusters and Pd were used as the reaction catalysts. For CO oxidation, the L-H, Mv-K mechanisms were determined over these catalysts. For WGS reaction, both of carboxyl and redox pathways were investigated. The clusters and surfaces with global stable structures are predicted by using crystal structure analysis by particle swarm optimization(CALYPSO).
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available