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Data · dataset · 2026

Understanding catalytic activity, hydrogen adsorption and methanol dissociation on TiO<sub>2</sub> and Pt/TiO<sub>2</sub> surface

Listed in ZivaHub and Deakin Research Online and DMU Figshare — shown once because both records carry DOI 10.17034/32640351.v1

Heterogeneous catalysis is universally acknowledged as a paramount approach in a wide range of the chemical, biological, and energy industries.

Description

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.

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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.<br><br><i>Thesis is embargoed until 31st December 2027</i>.<br><br>

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Where it is published

Catalogue records · 1

Topics

Inferred from text
Environmental biotechnology 69%
Provenance · 3 source records, 15 field assertions
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ZivaHuboai:figshare.com:article/326403515 d agoJSON v1
Deakin Research Onlineoai:figshare.com:article/326403515 d agoJSON v1
DMU Figshareoai:figshare.com:article/326403515 d agoJSON v1
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