Customising the acidity of novel nano-catalysts for desired catalytic reactions

Summary

To investigate through first principles calculations, the fundamental physics and chemistry of novel solid acid nano-catalysts with the overall goal of understanding and predicting their structure and reactivity.   

Supervisor(s)

Professor Catherine Stampfl

Research Location

School of Physics

Program Type

PHD

Synopsis

Improvement in the sustainability and productivity of the chemical industry is urgently required to meet the increasing demand for fuels and chemicals and the impending depletion of fossil-based resources. Presently, solid acid catalysts play an increasingly important role not only in production of transportation fuels and petrochemicals, but also in generating renewable fuels and chemicals from biomass. Silica-alumina-based catalysts are most commonly used, whereby varying the Si/Al ratio in zeolite synthesis, the acidity can be tuned. At present however, a detailed understanding of the atomic scale mechanisms responsible for this is lacking. This project will address key questions regarding the fundamental physics and chemistry of these novel solid acid nano-catalysts with the overall goal of understanding and predicting their structure and reactivity.   The studies will be carried out using first-principles quantum mechanical density-functional theory calculations on supercomputer facilities.

Additional Information

HDR Inherent Requirements

In addition to the academic requirements set out in the Science Postgraduate Handbook, you may be required to satisfy a number of inherent requirements to complete this degree. Example of inherent requirement may include:

- Confidential disclosure and registration of a disability that may hinder your performance in your degree;
- Confidential disclosure of a pre-existing or current medical condition that may hinder your performance in your degree (e.g. heart disease, pace-maker, significant immune suppression, diabetes, vertigo, etc.);
- Ability to perform independently and/or with minimal supervision;
- Ability to undertake certain physical tasks (e.g. heavy lifting);
- Ability to undertake observatory, sensory and communication tasks;
- Ability to spend time at remote sites (e.g. One Tree Island, Narrabri and Camden);
- Ability to work in confined spaces or at heights;
- Ability to operate heavy machinery (e.g. farming equipment);
- Hold or acquire an Australian driver’s licence;
- Hold a current scuba diving license;
- Hold a current Working with Children Check;
- Meet initial and ongoing immunisation requirements (e.g. Q-Fever, Vaccinia virus, Hepatitis, etc.)

You must consult with your nominated supervisor regarding any identified inherent requirements before completing your application.

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Keywords

Density functional theory calculations, nanoscience, catalysis, condensed matter physics, computational materials science

Opportunity ID

The opportunity ID for this research opportunity is: 2166

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