First-principles calculation of ethylene epoxidation on metal surfaces

  • Zhuozheng Wang

Student thesis: Doctoral ThesisDoctor of Philosophy


Ethylene epoxidation is one of the essential chemical catalytic reactions. However, how to develop catalysts with high ethylene epoxide (EO) selectivity to reduce the by-product has become an enduring hot topic in the industry. In this work, DFT calculations were utilized to study the mechanism and properties of the catalytic system for ethylene epoxidation. Coverage-dependent microkinetic modeling was developed to quantitatively reveal the ethylene epoxidation kinetics under industrial conditions. Molecular dynamics methods were comprehensively employed to understand ethylene epoxidation's reaction trajectories and transition state characteristics on metal surfaces at the finite temperature.

Thesis embargoed until 31July 2027.
Date of AwardJul 2022
Original languageEnglish
Awarding Institution
  • Queen's University Belfast
SupervisorPeijun Hu (Supervisor) & Meilan Huang (Supervisor)


  • DFT
  • molecular dynamics
  • ethylene epoxidation
  • catalysis

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