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Title: Hydrogenation of unsaturated hydrocarbons on metal surfaces
Author: Zhang, Fengjun
ISNI:       0000 0004 6496 7819
Awarding Body: Queen's University Belfast
Current Institution: Queen's University Belfast
Date of Award: 2017
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In this thesis, we have focused on achieving insights into the heterogeneous hydrogenation of benzoic acid and acetylene. DFT calculations have enabled us to understand the reaction mechanism towards different products. Chapter 3 and Chapter 4 present detailed analyses of benzoic acid and formic acid hydrogenation over various metal surfaces; based on the computational results, we have achieved to understand the bi-phase Pt/SnO2-x catalysts that make up the deficiencies of singe metal catalysts regarding the selectivity of hydrogenation of benzoic acid towards phenyl methanol. Computationally, the formation mechanism of ethylene and ethane was investigated in Chapter 5 and a systematic analysis of the selective hydrogenation of acetylene over 16 metal surfaces based on DFT calculations was presented. Chapter 6 reports the ZPE corrections and coverage-dependent analysis for all 16 metal surfaces and we only presented the micro-kinetic modelling for Rh(111). The micro-kinetic modelling for all other 15 metal surfaces may be worth being carried out in the future.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available