Understanding catalytic activity, hydrogen adsorption and methanol dissociation on TiO₂ and Pt/TiO₂ surface

Abstract

Heterogeneous catalysis is universally acknowledged as a paramount approach in a wide range of the chemical, biological, and energy industries. Moreover, heterogeneous catalysis has also been applied to solving the problem of many aspects in our daily life, such as environmental enhancement, energy shortage, efficient synthesis. Just as its name implies, heterogeneous catalysis is catalysis where the phase of catalyst differs from the reactants or products. Normally, it usually happens at the gas-solid or liquid-solid interface. This PhD thesis mainly addresses two types of heterogeneous reactions: the one happens at the interface between gas and solid (chapter 3, chapter 5 and chapter 6), and the other occurs between liquid and solid (chapter 4). According to the reaction properties, we tackle these two kinds of reactions with different methods. The gas-solid reactions are solved by traditional density functional theory (DFT) method; while liquid-solid reactions are carried out using ab initio molecular dynamics (MD) simulations.

Thesis is embargoed until 31st December 2027.

Date of Award	Dec 2024
Original language	English
Awarding Institution	Queen's University Belfast
Supervisor	Peijun Hu (Supervisor) & Meilan Huang (Supervisor)